4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide

C21H30N4O — CID 122556951

IUPAC4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCCn1cccc1)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C21H30N4O/c26-21(22-11-17-23-12-4-5-13-23)25-16-7-15-24(18-19-25)14-6-10-20-8-2-1-3-9-20/h1-5,8-9,12-13H,6-7,10-11,14-19H2,(H,22,26)
InChIKeyNYNBCCMXOWZYQB-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.84
Rot. Bonds7

About 4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide

4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide (PubChem CID 122556951) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide
PubChem CID122556951
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCCn1cccc1)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C21H30N4O/c26-21(22-11-17-23-12-4-5-13-23)25-16-7-15-24(18-19-25)14-6-10-20-8-2-1-3-9-20/h1-5,8-9,12-13H,6-7,10-11,14-19H2,(H,22,26)
InChIKeyNYNBCCMXOWZYQB-UHFFFAOYSA-N
XLogP2.84
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113109022
4-[2-(3-chlorophenyl)ethyl]-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110171
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 70779237
4-(pyridin-3-ylmethyl)-N-(2-pyrrol-1-ylethyl)piperazine-1-carboxamide
CID 122563289
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
(2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 70764595
N-(3-cyclohexyloxypropyl)-4-(2-phenylethyl)piperazine-1-carboxamide
CID 55473682
3-oxo-4-(2-phenylethyl)-N-(3-pyrrol-1-ylpropyl)piperazine-1-carboxamide
CID 122565144
N-(4-chlorophenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110115
N-(2-fluorophenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110111
N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide
CID 166342711
4-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 86912616

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide (CID 122556951) is 4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide is O=C(NCCn1cccc1)N1CCCN(CCCc2ccccc2)CC1.
What is the InChIKey of 4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is NYNBCCMXOWZYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c26-21(22-11-17-23-12-4-5-13-23)25-16-7-15-24(18-19-25)14-6-10-20-8-2-1-3-9-20/h1-5,8-9,12-13H,6-7,10-11,14-19H2,(H,22,26).
What are the key properties of 4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide?
4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 354.50 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 122556951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).