N-[3-(1H-benzimidazol-2-yl)propyl]-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carboxamide

C20H31N5O2 — CID 136534323

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carboxamide
SMILESCC1CN(C(=O)NCCCc2nc3ccccc3[nH]2)CCN1CC(C)(C)O
InChIInChI=1S/C20H31N5O2/c1-15-13-24(11-12-25(15)14-20(2,3)27)19(26)21-10-6-9-18-22-16-7-4-5-8-17(16)23-18/h4-5,7-8,15,27H,6,9-14H2,1-3H3,(H,21,26)(H,22,23)
InChIKeyMTDRNZLJRFWOIJ-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.98
Rot. Bonds6

About N-[3-(1H-benzimidazol-2-yl)propyl]-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carboxamide

N-[3-(1H-benzimidazol-2-yl)propyl]-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carboxamide (PubChem CID 136534323) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carboxamide
PubChem CID136534323
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carboxamide
SMILESCC1CN(C(=O)NCCCc2nc3ccccc3[nH]2)CCN1CC(C)(C)O
InChIInChI=1S/C20H31N5O2/c1-15-13-24(11-12-25(15)14-20(2,3)27)19(26)21-10-6-9-18-22-16-7-4-5-8-17(16)23-18/h4-5,7-8,15,27H,6,9-14H2,1-3H3,(H,21,26)(H,22,23)
InChIKeyMTDRNZLJRFWOIJ-UHFFFAOYSA-N
XLogP1.98
TPSA84.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-hydroxyethyl)pyrrolidine-1-carboxamide
CID 91661880
(3R)-1-N-[3-(1H-benzimidazol-2-yl)propyl]-3-N-methylpiperidine-1,3-dicarboxamide
CID 99584356
1-N-[3-(1H-benzimidazol-2-yl)propyl]piperidine-1,4-dicarboxamide
CID 56807296
(2R,3R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dimethylthiomorpholine-4-carboxamide
CID 95771576
N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-chlorobenzoyl)piperazine-1-carboxamide
CID 112815362
4-(4-acetyl-2-fluorophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]piperazine-1-carboxamide
CID 24612804
trans-(1R,2R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylcyclopropane-1-carboxamide
CID 29303561
(2R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 86800699
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(1-methylpiperidin-3-yl)methyl]urea
CID 71973726
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
N-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-4-phenylpiperidine-4-carboxamide
CID 118768183
4-amino-N-[3-(1H-benzimidazol-2-yl)propyl]pentanamide
CID 120564390

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carboxamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carboxamide (CID 136534323) is N-[3-(1H-benzimidazol-2-yl)propyl]-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)propyl]-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carboxamide is CC1CN(C(=O)NCCCc2nc3ccccc3[nH]2)CCN1CC(C)(C)O.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carboxamide?
The InChIKey is MTDRNZLJRFWOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-15-13-24(11-12-25(15)14-20(2,3)27)19(26)21-10-6-9-18-22-16-7-4-5-8-17(16)23-18/h4-5,7-8,15,27H,6,9-14H2,1-3H3,(H,21,26)(H,22,23).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carboxamide?
N-[3-(1H-benzimidazol-2-yl)propyl]-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 136534323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).