N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide

C21H30N6O — CID 122569694

IUPACN-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
SMILESCn1ccnc1CN1CCN(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C21H30N6O/c1-24-10-8-22-20(24)17-25-11-13-27(14-12-25)21(28)23-19-7-9-26(16-19)15-18-5-3-2-4-6-18/h2-6,8,10,19H,7,9,11-17H2,1H3,(H,23,28)/t19-/m0/s1
InChIKeyIJRJMKUWXBJBRN-IBGZPJMESA-N
MW382.51 g/mol
LogP1.52
Rot. Bonds5

About N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide

N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 122569694) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
PubChem CID122569694
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC NameN-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
SMILESCn1ccnc1CN1CCN(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C21H30N6O/c1-24-10-8-22-20(24)17-25-11-13-27(14-12-25)21(28)23-19-7-9-26(16-19)15-18-5-3-2-4-6-18/h2-6,8,10,19H,7,9,11-17H2,1H3,(H,23,28)/t19-/m0/s1
InChIKeyIJRJMKUWXBJBRN-IBGZPJMESA-N
XLogP1.52
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-benzylpiperidin-3-yl)-1-methyl-1-[(1-methylimidazol-2-yl)methyl]urea
CID 75515784
N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 119066540
(3R,5S)-N-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperidine-1-carboxamide
CID 94493957
N-(1-benzylpiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboxamide
CID 87007645
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-(1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
CID 121495614
N-(1-benzylpiperidin-4-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 39082571
1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 86285845
N-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
CID 126442251
N-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-amine
CID 63295696
N-benzyl-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidine-3-carboxamide
CID 45247244
4-benzyl-N-(1-benzyl-5-oxopyrrolidin-3-yl)piperazine-1-carboxamide
CID 108876487
(4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone
CID 112838699

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide (CID 122569694) is N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide is Cn1ccnc1CN1CCN(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)CC1.
What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is IJRJMKUWXBJBRN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30N6O/c1-24-10-8-22-20(24)17-25-11-13-27(14-12-25)21(28)23-19-7-9-26(16-19)15-18-5-3-2-4-6-18/h2-6,8,10,19H,7,9,11-17H2,1H3,(H,23,28)/t19-/m0/s1.
What are the key properties of N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide?
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 122569694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).