4-benzyl-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide

C18H25N5O — CID 134363543

IUPAC4-benzyl-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)N2CCCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C18H25N5O/c19-15-22-10-7-17(14-22)20-18(24)23-9-4-8-21(11-12-23)13-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-14H2,(H,20,24)/t17-/m1/s1
InChIKeyFIFVRPXHZHLARI-QGZVFWFLSA-N
MW327.43 g/mol
LogP1.46
Rot. Bonds3

About 4-benzyl-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide

4-benzyl-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide (PubChem CID 134363543) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-benzyl-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide
PubChem CID134363543
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name4-benzyl-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)N2CCCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C18H25N5O/c19-15-22-10-7-17(14-22)20-18(24)23-9-4-8-21(11-12-23)13-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-14H2,(H,20,24)/t17-/m1/s1
InChIKeyFIFVRPXHZHLARI-QGZVFWFLSA-N
XLogP1.46
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-Benzylimidazolidin-2-one
CID 231403
N-benzyl-4-cyclopentylpiperazine-1-carboxamide
CID 40012125
3-(1-Benzyl-azepin-4-yl)-5,5-diphenyl-imidazolidin-2-one
CID 16125370
(4R,5S)-(-)-1,5-Dimethyl-4-phenyl-2-imidazolidinone
CID 6931391
N-benzylpyrrolidine-1-carboxamide
CID 6459037
4-Phenylimidazolidin-2-one
CID 322644
1-(3-Methylbenzyl)imidazolidin-2-one
CID 3236942
1-(2-Methylbenzyl)imidazolidin-2-one
CID 3241808
1-(2-Fluorobenzyl)imidazolidin-2-one
CID 3244179
1-[(4-Fluorophenyl)methyl]imidazolidin-2-one
CID 4168948
1-(4-Methylbenzyl)imidazolidin-2-one
CID 4233133
(2S)-2-phenyl-N-(3-phenylpropyl)pyrrolidine-1-carboxamide
CID 52641321

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-benzyl-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide (CID 134363543) is 4-benzyl-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-benzyl-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide is N#CN1CC[C@@H](NC(=O)N2CCCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of 4-benzyl-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is FIFVRPXHZHLARI-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H25N5O/c19-15-22-10-7-17(14-22)20-18(24)23-9-4-8-21(11-12-23)13-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-14H2,(H,20,24)/t17-/m1/s1.
What are the key properties of 4-benzyl-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide?
4-benzyl-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 134363543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).