N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-1-(2-methoxyphenyl)-3-oxopropyl]-4-(diethylamino)benzamide

C28H32N6O4 — CID 66658636

IUPACN-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-1-(2-methoxyphenyl)-3-oxopropyl]-4-(diethylamino)benzamide
SMILESCCN(CC)c1ccc(C(=O)NC(c2ccccc2OC)C(O)C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1
InChIInChI=1S/C28H32N6O4/c1-4-34(5-2)19-13-10-17(11-14-19)26(36)33-24(20-8-6-7-9-23(20)38-3)25(35)27(37)30-18-12-15-21-22(16-18)32-28(29)31-21/h6-16,24-25,35H,4-5H2,1-3H3,(H,30,37)(H,33,36)(H3,29,31,32)
InChIKeyYBSYXYJWBBWWRK-UHFFFAOYSA-N
MW516.60 g/mol
LogP3.47
Rot. Bonds10

About N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-1-(2-methoxyphenyl)-3-oxopropyl]-4-(diethylamino)benzamide

N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-1-(2-methoxyphenyl)-3-oxopropyl]-4-(diethylamino)benzamide (PubChem CID 66658636) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-1-(2-methoxyphenyl)-3-oxopropyl]-4-(diethylamino)benzamide.

Molecular Properties

Compound NameN-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-1-(2-methoxyphenyl)-3-oxopropyl]-4-(diethylamino)benzamide
PubChem CID66658636
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC NameN-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-1-(2-methoxyphenyl)-3-oxopropyl]-4-(diethylamino)benzamide
SMILESCCN(CC)c1ccc(C(=O)NC(c2ccccc2OC)C(O)C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1
InChIInChI=1S/C28H32N6O4/c1-4-34(5-2)19-13-10-17(11-14-19)26(36)33-24(20-8-6-7-9-23(20)38-3)25(35)27(37)30-18-12-15-21-22(16-18)32-28(29)31-21/h6-16,24-25,35H,4-5H2,1-3H3,(H,30,37)(H,33,36)(H3,29,31,32)
InChIKeyYBSYXYJWBBWWRK-UHFFFAOYSA-N
XLogP3.47
TPSA145.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide
CID 24798295
N-[(1S,2R)-3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-tert-butylbenzamide;2,2,2-trifluoroacetic acid
CID 24798294
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyridin-3-ylbenzamide
CID 66658182
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylbenzamide
CID 66658202
N-[3-[(2-amino-1,3-benzothiazol-6-yl)amino]-1-(furan-2-yl)-2-hydroxy-3-oxopropyl]-4-(diethylamino)benzamide
CID 87093432
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-methoxy-1H-indole-2-carboxamide
CID 24798659
N-[3-[(1-aminoisoquinolin-6-yl)amino]-1-(furan-2-yl)-2-hydroxy-3-oxopropyl]-4-(diethylamino)benzamide
CID 76647669
(6-methoxynaphthalen-2-yl) N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]carbamate
CID 91448387
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]quinoline-2-carboxamide
CID 66658376
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-5-methyl-1H-indole-2-carboxamide
CID 24797309
4-(diethylamino)-N-[2-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazol-5-yl]benzamide
CID 139827149
(2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid
CID 159792659

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-1-(2-methoxyphenyl)-3-oxopropyl]-4-(diethylamino)benzamide?
The IUPAC name of N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-1-(2-methoxyphenyl)-3-oxopropyl]-4-(diethylamino)benzamide (CID 66658636) is N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-1-(2-methoxyphenyl)-3-oxopropyl]-4-(diethylamino)benzamide.
What is the SMILES notation for N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-1-(2-methoxyphenyl)-3-oxopropyl]-4-(diethylamino)benzamide?
The canonical SMILES for N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-1-(2-methoxyphenyl)-3-oxopropyl]-4-(diethylamino)benzamide is CCN(CC)c1ccc(C(=O)NC(c2ccccc2OC)C(O)C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1.
What is the InChIKey of N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-1-(2-methoxyphenyl)-3-oxopropyl]-4-(diethylamino)benzamide?
The InChIKey is YBSYXYJWBBWWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-4-34(5-2)19-13-10-17(11-14-19)26(36)33-24(20-8-6-7-9-23(20)38-3)25(35)27(37)30-18-12-15-21-22(16-18)32-28(29)31-21/h6-16,24-25,35H,4-5H2,1-3H3,(H,30,37)(H,33,36)(H3,29,31,32).
What are the key properties of N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-1-(2-methoxyphenyl)-3-oxopropyl]-4-(diethylamino)benzamide?
N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-1-(2-methoxyphenyl)-3-oxopropyl]-4-(diethylamino)benzamide has a molecular weight of 516.60 g/mol, XLogP of 3.47, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-1-(2-methoxyphenyl)-3-oxopropyl]-4-(diethylamino)benzamide is sourced from PubChem (CID 66658636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).