N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C37H41N7O5 — CID 158840005

IUPACN-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.O=C(Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)NCc1ccccc1
InChIInChI=1S/C21H22N4O2.C16H19N3O3/c26-21(23-12-16-4-2-1-3-5-16)11-17-6-7-20-19(10-17)25(8-9-27-20)14-18-13-22-15-24-18;1-2-21-16(20)8-12-3-4-15-14(7-12)19(5-6-22-15)10-13-9-17-11-18-13/h1-7,10,13,15H,8-9,11-12,14H2,(H,22,24)(H,23,26);3-4,7,9,11H,2,5-6,8,10H2,1H3,(H,17,18)
InChIKeyIYCRQPOVWKNTAV-UHFFFAOYSA-N
MW663.78 g/mol
LogP4.58
Rot. Bonds11

About N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 158840005) has the molecular formula C37H41N7O5 and a molecular weight of 663.78 g/mol. Its IUPAC name is N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound NameN-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID158840005
Molecular FormulaC37H41N7O5
Molecular Weight663.78 g/mol
Exact Mass663.32
IUPAC NameN-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.O=C(Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)NCc1ccccc1
InChIInChI=1S/C21H22N4O2.C16H19N3O3/c26-21(23-12-16-4-2-1-3-5-16)11-17-6-7-20-19(10-17)25(8-9-27-20)14-18-13-22-15-24-18;1-2-21-16(20)8-12-3-4-15-14(7-12)19(5-6-22-15)10-13-9-17-11-18-13/h1-7,10,13,15H,8-9,11-12,14H2,(H,22,24)(H,23,26);3-4,7,9,11H,2,5-6,8,10H2,1H3,(H,17,18)
InChIKeyIYCRQPOVWKNTAV-UHFFFAOYSA-N
XLogP4.58
TPSA137.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.78
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methylphenoxazin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127043939
methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-phenylphenoxazin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127043591
[(S)-1-{(4-Benzyloxy-benzyl)-[(2-benzyloxy-ethylcarbamoyl)-methyl]-carbamoyl}-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 9810043
[(S)-1-{(4-Benzyloxy-benzyl)-[((S)-1-methyl-2-phenyl-ethylcarbamoyl)-methyl]-carbamoyl}-2-(3H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 10508557
[(S)-1-{(4-Benzyloxy-benzyl)-[((R)-1-methyl-2-phenyl-ethylcarbamoyl)-methyl]-carbamoyl}-2-(3H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 10818103
[(S)-1-{(4-Benzyloxy-benzyl)-[(methyl-phenethyl-carbamoyl)-methyl]-carbamoyl}-2-(3H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 10842065
CID 166107891
CID 166107891
N-[2-(1H-imidazol-5-yl)ethyl]-6-(2-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134805830
3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134808198
N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134809181
N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134809501
benzyl N-[3-(1H-imidazol-5-yl)-1-[[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate
CID 49823584

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 158840005) is N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CCOC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.O=C(Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The InChIKey is IYCRQPOVWKNTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2.C16H19N3O3/c26-21(23-12-16-4-2-1-3-5-16)11-17-6-7-20-19(10-17)25(8-9-27-20)14-18-13-22-15-24-18;1-2-21-16(20)8-12-3-4-15-14(7-12)19(5-6-22-15)10-13-9-17-11-18-13/h1-7,10,13,15H,8-9,11-12,14H2,(H,22,24)(H,23,26);3-4,7,9,11H,2,5-6,8,10H2,1H3,(H,17,18).
What are the key properties of N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 663.78 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide;ethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 158840005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).