N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide

C20H29N3O2 — CID 46429504

IUPACN-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide
SMILESO=C(NCCCC(=O)N1CCCN(Cc2ccccc2)CC1)C1CC1
InChIInChI=1S/C20H29N3O2/c24-19(8-4-11-21-20(25)18-9-10-18)23-13-5-12-22(14-15-23)16-17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16H2,(H,21,25)
InChIKeyZHLABDXVRJGTSI-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.03
Rot. Bonds7

About N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide

N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide (PubChem CID 46429504) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide
PubChem CID46429504
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC NameN-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide
SMILESO=C(NCCCC(=O)N1CCCN(Cc2ccccc2)CC1)C1CC1
InChIInChI=1S/C20H29N3O2/c24-19(8-4-11-21-20(25)18-9-10-18)23-13-5-12-22(14-15-23)16-17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16H2,(H,21,25)
InChIKeyZHLABDXVRJGTSI-UHFFFAOYSA-N
XLogP2.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
CID 46483004
N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide
CID 95174990
N-[4-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]butyl]cyclopropanecarboxamide
CID 39994439
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
1-benzyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 46773938
N-[4-[4-(4-benzylpiperazin-1-yl)anilino]-4-oxobutyl]cyclopropanecarboxamide
CID 55649863
1-benzyl-N-pentylpiperidine-4-carboxamide
CID 45011479
N-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]furan-2-carboxamide
CID 43044219
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]propanamide
CID 110287317
(3S)-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39037161
2-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51279435

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide (CID 46429504) is N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide is O=C(NCCCC(=O)N1CCCN(Cc2ccccc2)CC1)C1CC1.
What is the InChIKey of N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide?
The InChIKey is ZHLABDXVRJGTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-19(8-4-11-21-20(25)18-9-10-18)23-13-5-12-22(14-15-23)16-17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16H2,(H,21,25).
What are the key properties of N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide?
N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide has a molecular weight of 343.47 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide is sourced from PubChem (CID 46429504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).