1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone

C18H26ClN3O — CID 119839004

IUPAC1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone
SMILESO=C(CC1CCCN1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClN3O/c19-16-6-4-15(5-7-16)14-21-9-2-10-22(12-11-21)18(23)13-17-3-1-8-20-17/h4-7,17,20H,1-3,8-14H2
InChIKeyTXSMELZVLAYASP-UHFFFAOYSA-N
MW335.88 g/mol
LogP2.52
Rot. Bonds4

About 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone (PubChem CID 119839004) has the molecular formula C18H26ClN3O and a molecular weight of 335.88 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone
PubChem CID119839004
Molecular FormulaC18H26ClN3O
Molecular Weight335.88 g/mol
Exact Mass335.18
IUPAC Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone
SMILESO=C(CC1CCCN1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClN3O/c19-16-6-4-15(5-7-16)14-21-9-2-10-22(12-11-21)18(23)13-17-3-1-8-20-17/h4-7,17,20H,1-3,8-14H2
InChIKeyTXSMELZVLAYASP-UHFFFAOYSA-N
XLogP2.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119839003
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119832684
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119838980
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 119838937
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 112764711
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119832768
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
1-(azocan-1-yl)-2-pyrrolidin-2-ylethanone
CID 61372180
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119834001
1-[4-(2-phenylethyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119838033
1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119771317
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119754563

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone (CID 119839004) is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone is O=C(CC1CCCN1)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone?
The InChIKey is TXSMELZVLAYASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O/c19-16-6-4-15(5-7-16)14-21-9-2-10-22(12-11-21)18(23)13-17-3-1-8-20-17/h4-7,17,20H,1-3,8-14H2.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone?
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone has a molecular weight of 335.88 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone is sourced from PubChem (CID 119839004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).