(2R)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide

C21H29N5O — CID 97269122

IUPAC(2R)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
SMILESCc1ccc2[nH]c(CCCNC(=O)[C@@H](C)n3ccnc3C(C)C)nc2c1C
InChIInChI=1S/C21H29N5O/c1-13(2)20-22-11-12-26(20)16(5)21(27)23-10-6-7-18-24-17-9-8-14(3)15(4)19(17)25-18/h8-9,11-13,16H,6-7,10H2,1-5H3,(H,23,27)(H,24,25)/t16-/m1/s1
InChIKeyPPESEKVSYJKSSD-MRXNPFEDSA-N
MW367.50 g/mol
LogP3.81
Rot. Bonds7

About (2R)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide

(2R)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide (PubChem CID 97269122) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is (2R)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
PubChem CID97269122
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name(2R)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
SMILESCc1ccc2[nH]c(CCCNC(=O)[C@@H](C)n3ccnc3C(C)C)nc2c1C
InChIInChI=1S/C21H29N5O/c1-13(2)20-22-11-12-26(20)16(5)21(27)23-10-6-7-18-24-17-9-8-14(3)15(4)19(17)25-18/h8-9,11-13,16H,6-7,10H2,1-5H3,(H,23,27)(H,24,25)/t16-/m1/s1
InChIKeyPPESEKVSYJKSSD-MRXNPFEDSA-N
XLogP3.81
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 72935543
N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(ethylamino)pyrimidine-5-carboxamide
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N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-1-(imidazol-1-ylmethyl)cyclopropane-1-carboxamide
CID 118773762
N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-3-(tetrazol-1-yl)-1H-pyrazole-5-carboxamide
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4,5-dimethyl-2-octyl-1H-benzimidazole
CID 54123054
(2S)-2-(2-propan-2-ylimidazol-1-yl)-N-[2-(pyridin-3-ylamino)ethyl]propanamide
CID 97279364
N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
CID 72837875
N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
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(2S)-2-(2-propan-2-ylimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
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N-[2-(4-fluorophenyl)sulfonylethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
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3-(4,5-dimethyl-1H-benzimidazol-2-yl)-N-[3-(2-oxo-1-pyridinyl)propyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide?
The IUPAC name of (2R)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide (CID 97269122) is (2R)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide?
The canonical SMILES for (2R)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide is Cc1ccc2[nH]c(CCCNC(=O)[C@@H](C)n3ccnc3C(C)C)nc2c1C.
What is the InChIKey of (2R)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide?
The InChIKey is PPESEKVSYJKSSD-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N5O/c1-13(2)20-22-11-12-26(20)16(5)21(27)23-10-6-7-18-24-17-9-8-14(3)15(4)19(17)25-18/h8-9,11-13,16H,6-7,10H2,1-5H3,(H,23,27)(H,24,25)/t16-/m1/s1.
What are the key properties of (2R)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide?
(2R)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide has a molecular weight of 367.50 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide is sourced from PubChem (CID 97269122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).