3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride

C21H25Cl2N3O2 — CID 119950536

IUPAC3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCl.NC(CC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C21H24ClN3O2.ClH/c22-18-9-7-17(8-10-18)21(27)25-12-4-11-24(13-14-25)20(26)15-19(23)16-5-2-1-3-6-16;/h1-3,5-10,19H,4,11-15,23H2;1H
InChIKeyHFQQWKHMAWEOSY-UHFFFAOYSA-N
MW422.36 g/mol
LogP3.53
Rot. Bonds4

About 3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride

3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride (PubChem CID 119950536) has the molecular formula C21H25Cl2N3O2 and a molecular weight of 422.36 g/mol. Its IUPAC name is 3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride
PubChem CID119950536
Molecular FormulaC21H25Cl2N3O2
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC Name3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCl.NC(CC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C21H24ClN3O2.ClH/c22-18-9-7-17(8-10-18)21(27)25-12-4-11-24(13-14-25)20(26)15-19(23)16-5-2-1-3-6-16;/h1-3,5-10,19H,4,11-15,23H2;1H
InChIKeyHFQQWKHMAWEOSY-UHFFFAOYSA-N
XLogP3.53
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride with MolForge

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Related Compounds

3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119949791
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119949792
3-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119949487
4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120590126
3-amino-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119949482
3-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 24701184
3-amino-1-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119949990
3-amino-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;hydrochloride
CID 71897861
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2,2-diphenylethanone
CID 108533859
4-(3-amino-3-phenylpropanoyl)piperazine-1-sulfonamide
CID 61041324
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108544802
N-(2-amino-2-phenylethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119528013

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride (CID 119950536) is 3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride is Cl.NC(CC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of 3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride?
The InChIKey is HFQQWKHMAWEOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2.ClH/c22-18-9-7-17(8-10-18)21(27)25-12-4-11-24(13-14-25)20(26)15-19(23)16-5-2-1-3-6-16;/h1-3,5-10,19H,4,11-15,23H2;1H.
What are the key properties of 3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride?
3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride has a molecular weight of 422.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 119950536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).