1-[4-[1-[(2-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

C19H28ClN3O — CID 71927767

IUPAC1-[4-[1-[(2-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C2CN(Cc3ccccc3Cl)CC2C)CC1
InChIInChI=1S/C19H28ClN3O/c1-15-12-21(13-17-6-3-4-7-18(17)20)14-19(15)23-9-5-8-22(10-11-23)16(2)24/h3-4,6-7,15,19H,5,8-14H2,1-2H3
InChIKeySQXKMRJLLSMVBN-UHFFFAOYSA-N
MW349.91 g/mol
LogP2.71
Rot. Bonds3

About 1-[4-[1-[(2-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[1-[(2-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 71927767) has the molecular formula C19H28ClN3O and a molecular weight of 349.91 g/mol. Its IUPAC name is 1-[4-[1-[(2-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[(2-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID71927767
Molecular FormulaC19H28ClN3O
Molecular Weight349.91 g/mol
Exact Mass349.19
IUPAC Name1-[4-[1-[(2-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C2CN(Cc3ccccc3Cl)CC2C)CC1
InChIInChI=1S/C19H28ClN3O/c1-15-12-21(13-17-6-3-4-7-18(17)20)14-19(15)23-9-5-8-22(10-11-23)16(2)24/h3-4,6-7,15,19H,5,8-14H2,1-2H3
InChIKeySQXKMRJLLSMVBN-UHFFFAOYSA-N
XLogP2.71
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[1-[(2-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (CID 71927767) is 1-[4-[1-[(2-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-[(2-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-[(2-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C2CN(Cc3ccccc3Cl)CC2C)CC1.
What is the InChIKey of 1-[4-[1-[(2-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is SQXKMRJLLSMVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O/c1-15-12-21(13-17-6-3-4-7-18(17)20)14-19(15)23-9-5-8-22(10-11-23)16(2)24/h3-4,6-7,15,19H,5,8-14H2,1-2H3.
What are the key properties of 1-[4-[1-[(2-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[1-[(2-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 349.91 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(2-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 71927767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).