N-[cyano-(3-phenoxyphenyl)methyl]-2-[3-[(2-phenylacetyl)amino]propanoyl]diazinane-3-carboxamide

C30H31N5O4 — CID 10311623

IUPACN-[cyano-(3-phenoxyphenyl)methyl]-2-[3-[(2-phenylacetyl)amino]propanoyl]diazinane-3-carboxamide
SMILESN#CC(NC(=O)C1CCCNN1C(=O)CCNC(=O)Cc1ccccc1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C30H31N5O4/c31-21-26(23-11-7-14-25(20-23)39-24-12-5-2-6-13-24)34-30(38)27-15-8-17-33-35(27)29(37)16-18-32-28(36)19-22-9-3-1-4-10-22/h1-7,9-14,20,26-27,33H,8,15-19H2,(H,32,36)(H,34,38)
InChIKeyZROKJMBMYOHSJN-UHFFFAOYSA-N
MW525.61 g/mol
LogP3.40
Rot. Bonds10

About N-[cyano-(3-phenoxyphenyl)methyl]-2-[3-[(2-phenylacetyl)amino]propanoyl]diazinane-3-carboxamide

N-[cyano-(3-phenoxyphenyl)methyl]-2-[3-[(2-phenylacetyl)amino]propanoyl]diazinane-3-carboxamide (PubChem CID 10311623) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[cyano-(3-phenoxyphenyl)methyl]-2-[3-[(2-phenylacetyl)amino]propanoyl]diazinane-3-carboxamide.

Molecular Properties

Compound NameN-[cyano-(3-phenoxyphenyl)methyl]-2-[3-[(2-phenylacetyl)amino]propanoyl]diazinane-3-carboxamide
PubChem CID10311623
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC NameN-[cyano-(3-phenoxyphenyl)methyl]-2-[3-[(2-phenylacetyl)amino]propanoyl]diazinane-3-carboxamide
SMILESN#CC(NC(=O)C1CCCNN1C(=O)CCNC(=O)Cc1ccccc1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C30H31N5O4/c31-21-26(23-11-7-14-25(20-23)39-24-12-5-2-6-13-24)34-30(38)27-15-8-17-33-35(27)29(37)16-18-32-28(36)19-22-9-3-1-4-10-22/h1-7,9-14,20,26-27,33H,8,15-19H2,(H,32,36)(H,34,38)
InChIKeyZROKJMBMYOHSJN-UHFFFAOYSA-N
XLogP3.40
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate
CID 90720269
benzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59044320
(2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide
CID 10295365
(2S)-1-[2-(4-bromophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide
CID 90831090
N-[3-[4-(N-methylanilino)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 136578286
[4-methyl-3-[[2-[3-(3-methylbutanoylamino)propanoyl]diazinane-3-carbonyl]amino]-2-oxopentyl] pyridine-2-carboxylate
CID 21027269
2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile
CID 62585886
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 119542661
N-[cyano(phenyl)methyl]cyclobutanecarboxamide
CID 60699487
N-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 119516744
N-[3-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 119621646
2-cyclopropyl-2-(3-phenoxyphenyl)acetonitrile
CID 158755181

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(3-phenoxyphenyl)methyl]-2-[3-[(2-phenylacetyl)amino]propanoyl]diazinane-3-carboxamide?
The IUPAC name of N-[cyano-(3-phenoxyphenyl)methyl]-2-[3-[(2-phenylacetyl)amino]propanoyl]diazinane-3-carboxamide (CID 10311623) is N-[cyano-(3-phenoxyphenyl)methyl]-2-[3-[(2-phenylacetyl)amino]propanoyl]diazinane-3-carboxamide.
What is the SMILES notation for N-[cyano-(3-phenoxyphenyl)methyl]-2-[3-[(2-phenylacetyl)amino]propanoyl]diazinane-3-carboxamide?
The canonical SMILES for N-[cyano-(3-phenoxyphenyl)methyl]-2-[3-[(2-phenylacetyl)amino]propanoyl]diazinane-3-carboxamide is N#CC(NC(=O)C1CCCNN1C(=O)CCNC(=O)Cc1ccccc1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of N-[cyano-(3-phenoxyphenyl)methyl]-2-[3-[(2-phenylacetyl)amino]propanoyl]diazinane-3-carboxamide?
The InChIKey is ZROKJMBMYOHSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c31-21-26(23-11-7-14-25(20-23)39-24-12-5-2-6-13-24)34-30(38)27-15-8-17-33-35(27)29(37)16-18-32-28(36)19-22-9-3-1-4-10-22/h1-7,9-14,20,26-27,33H,8,15-19H2,(H,32,36)(H,34,38).
What are the key properties of N-[cyano-(3-phenoxyphenyl)methyl]-2-[3-[(2-phenylacetyl)amino]propanoyl]diazinane-3-carboxamide?
N-[cyano-(3-phenoxyphenyl)methyl]-2-[3-[(2-phenylacetyl)amino]propanoyl]diazinane-3-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(3-phenoxyphenyl)methyl]-2-[3-[(2-phenylacetyl)amino]propanoyl]diazinane-3-carboxamide is sourced from PubChem (CID 10311623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).