4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide

C35H37ClN6O4 — CID 11721549

IUPAC4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide
SMILESNCC1CCC(C(=O)NC(Cc2cccc(C(=O)N3CCOc4ccccc43)c2)c2nc(-c3ccc(C(N)=O)cc3)c(Cl)[nH]2)CC1
InChIInChI=1S/C35H37ClN6O4/c36-31-30(23-12-14-24(15-13-23)32(38)43)40-33(41-31)27(39-34(44)25-10-8-21(20-37)9-11-25)19-22-4-3-5-26(18-22)35(45)42-16-17-46-29-7-2-1-6-28(29)42/h1-7,12-15,18,21,25,27H,8-11,16-17,19-20,37H2,(H2,38,43)(H,39,44)(H,40,41)
InChIKeyIIOCVPKGIMHHQZ-UHFFFAOYSA-N
MW641.17 g/mol
LogP5.03
Rot. Bonds9

About 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide

4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide (PubChem CID 11721549) has the molecular formula C35H37ClN6O4 and a molecular weight of 641.17 g/mol. Its IUPAC name is 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide.

Molecular Properties

Compound Name4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide
PubChem CID11721549
Molecular FormulaC35H37ClN6O4
Molecular Weight641.17 g/mol
Exact Mass640.26
IUPAC Name4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide
SMILESNCC1CCC(C(=O)NC(Cc2cccc(C(=O)N3CCOc4ccccc43)c2)c2nc(-c3ccc(C(N)=O)cc3)c(Cl)[nH]2)CC1
InChIInChI=1S/C35H37ClN6O4/c36-31-30(23-12-14-24(15-13-23)32(38)43)40-33(41-31)27(39-34(44)25-10-8-21(20-37)9-11-25)19-22-4-3-5-26(18-22)35(45)42-16-17-46-29-7-2-1-6-28(29)42/h1-7,12-15,18,21,25,27H,8-11,16-17,19-20,37H2,(H2,38,43)(H,39,44)(H,40,41)
InChIKeyIIOCVPKGIMHHQZ-UHFFFAOYSA-N
XLogP5.03
TPSA156.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.17
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide?
The IUPAC name of 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide (CID 11721549) is 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide.
What is the SMILES notation for 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide?
The canonical SMILES for 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide is NCC1CCC(C(=O)NC(Cc2cccc(C(=O)N3CCOc4ccccc43)c2)c2nc(-c3ccc(C(N)=O)cc3)c(Cl)[nH]2)CC1.
What is the InChIKey of 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide?
The InChIKey is IIOCVPKGIMHHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN6O4/c36-31-30(23-12-14-24(15-13-23)32(38)43)40-33(41-31)27(39-34(44)25-10-8-21(20-37)9-11-25)19-22-4-3-5-26(18-22)35(45)42-16-17-46-29-7-2-1-6-28(29)42/h1-7,12-15,18,21,25,27H,8-11,16-17,19-20,37H2,(H2,38,43)(H,39,44)(H,40,41).
What are the key properties of 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide?
4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide has a molecular weight of 641.17 g/mol, XLogP of 5.03, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide is sourced from PubChem (CID 11721549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).