1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide

C18H23N5O2 — CID 23852889

IUPAC1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide
SMILESN#Cc1ccc(NC(=O)N2CCCN(C(=O)NCC3CC3)CC2)cc1
InChIInChI=1S/C18H23N5O2/c19-12-14-4-6-16(7-5-14)21-18(25)23-9-1-8-22(10-11-23)17(24)20-13-15-2-3-15/h4-7,15H,1-3,8-11,13H2,(H,20,24)(H,21,25)
InChIKeyGVCWKOGKJNLOGX-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.22
Rot. Bonds3

About 1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide

1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide (PubChem CID 23852889) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide
PubChem CID23852889
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC Name1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide
SMILESN#Cc1ccc(NC(=O)N2CCCN(C(=O)NCC3CC3)CC2)cc1
InChIInChI=1S/C18H23N5O2/c19-12-14-4-6-16(7-5-14)21-18(25)23-9-1-8-22(10-11-23)17(24)20-13-15-2-3-15/h4-7,15H,1-3,8-11,13H2,(H,20,24)(H,21,25)
InChIKeyGVCWKOGKJNLOGX-UHFFFAOYSA-N
XLogP2.22
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-cyanophenyl)piperidine-1-carboxamide
CID 89462027
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(3S)-N-(4-cyanophenyl)-3-(methanesulfonamidomethyl)piperidine-1-carboxamide
CID 94139251
(3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide
CID 113282408
(3S)-N-(4-cyanophenyl)-3-[(sulfamoylamino)methyl]piperidine-1-carboxamide
CID 95140759
4-(5-cyano-2-pyridinyl)-N-(cyclopentylmethyl)piperazine-1-carboxamide
CID 47069365
N-(4-cyanophenyl)-4-formylpiperazine-1-carboxamide
CID 23875995
N-(4-cyanophenyl)morpholine-4-carboxamide
CID 4984315
N-(4-cyanophenyl)-4-(2,5-dimethylpyrrol-1-yl)piperidine-1-carboxamide
CID 47092621
N-(4-cyanophenyl)-4-pentylpiperazine-1-carboxamide
CID 113110843
N-(4-cyanophenyl)-4-(3-methylbutyl)piperazine-1-carboxamide
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4-(4-cyanophenyl)-N-phenylpiperazine-1-carboxamide
CID 113081072

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide?
The IUPAC name of 1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide (CID 23852889) is 1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide.
What is the SMILES notation for 1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide?
The canonical SMILES for 1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide is N#Cc1ccc(NC(=O)N2CCCN(C(=O)NCC3CC3)CC2)cc1.
What is the InChIKey of 1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide?
The InChIKey is GVCWKOGKJNLOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c19-12-14-4-6-16(7-5-14)21-18(25)23-9-1-8-22(10-11-23)17(24)20-13-15-2-3-15/h4-7,15H,1-3,8-11,13H2,(H,20,24)(H,21,25).
What are the key properties of 1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide?
1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide has a molecular weight of 341.41 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide is sourced from PubChem (CID 23852889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).