N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methylbenzamide

C29H34N4O — CID 11662472

IUPACN-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(CCCN)[C@@H](c1nc2ccccc2n1Cc1ccccc1)C(C)C
InChIInChI=1S/C29H34N4O/c1-21(2)27(32(19-11-18-30)29(34)24-15-8-7-12-22(24)3)28-31-25-16-9-10-17-26(25)33(28)20-23-13-5-4-6-14-23/h4-10,12-17,21,27H,11,18-20,30H2,1-3H3/t27-/m1/s1
InChIKeyXSPXTYCTJPUFSQ-HHHXNRCGSA-N
MW454.62 g/mol
LogP5.58
Rot. Bonds9

About N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methylbenzamide

N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methylbenzamide (PubChem CID 11662472) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methylbenzamide
PubChem CID11662472
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(CCCN)[C@@H](c1nc2ccccc2n1Cc1ccccc1)C(C)C
InChIInChI=1S/C29H34N4O/c1-21(2)27(32(19-11-18-30)29(34)24-15-8-7-12-22(24)3)28-31-25-16-9-10-17-26(25)33(28)20-23-13-5-4-6-14-23/h4-10,12-17,21,27H,11,18-20,30H2,1-3H3/t27-/m1/s1
InChIKeyXSPXTYCTJPUFSQ-HHHXNRCGSA-N
XLogP5.58
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminopropyl)-N-[1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 68665367
N-(3-aminopropyl)-N-[1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4,5-dimethylthiophene-2-carboxamide
CID 68665337
N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-4-bromobenzamide
CID 11670841
N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methoxybenzamide;N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-3-methylbenzamide;N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 159320861
N-(3-aminopropyl)-N-[(1R)-1-(1-benzyl-5-ethylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 11503978
N-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 73031789
N-(3-aminopropyl)-N-[(1R)-1-[5-bromo-1-[(3,5-difluorophenyl)methyl]benzimidazol-2-yl]-2-methylpropyl]benzamide
CID 11592103
N-(3-aminopropyl)-N-[1-[1-[(3-hydroxyphenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]-4-methylbenzamide
CID 73010270
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 6851740
N-(3-aminopropyl)-N-[1-(7-benzyl-8-oxopyrimido[5,4-c]pyridazin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 22172601
N-(3-aminopropyl)-2-methyl-N-propan-2-ylbenzamide
CID 43136684
2-[1-[3-aminopropyl-(4-methylbenzoyl)amino]-2-methylpropyl]-1-benzyl-4-methyl-6-oxopyrimidine-5-carboxamide
CID 69426709

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methylbenzamide (CID 11662472) is N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methylbenzamide is Cc1ccccc1C(=O)N(CCCN)[C@@H](c1nc2ccccc2n1Cc1ccccc1)C(C)C.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methylbenzamide?
The InChIKey is XSPXTYCTJPUFSQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34N4O/c1-21(2)27(32(19-11-18-30)29(34)24-15-8-7-12-22(24)3)28-31-25-16-9-10-17-26(25)33(28)20-23-13-5-4-6-14-23/h4-10,12-17,21,27H,11,18-20,30H2,1-3H3/t27-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methylbenzamide?
N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methylbenzamide has a molecular weight of 454.62 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-2-methylbenzamide is sourced from PubChem (CID 11662472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).