N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride

C17H25Cl2N3O2 — CID 119415161

IUPACN-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)CC(=O)Nc1ccc(Cl)c(C(=O)N2CCCNCC2)c1.Cl
InChIInChI=1S/C17H24ClN3O2.ClH/c1-12(2)10-16(22)20-13-4-5-15(18)14(11-13)17(23)21-8-3-6-19-7-9-21;/h4-5,11-12,19H,3,6-10H2,1-2H3,(H,20,22);1H
InChIKeyIDPFSZIQOMFXQI-UHFFFAOYSA-N
MW374.31 g/mol
LogP3.18
Rot. Bonds4

About N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride

N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride (PubChem CID 119415161) has the molecular formula C17H25Cl2N3O2 and a molecular weight of 374.31 g/mol. Its IUPAC name is N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride
PubChem CID119415161
Molecular FormulaC17H25Cl2N3O2
Molecular Weight374.31 g/mol
Exact Mass373.13
IUPAC NameN-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)CC(=O)Nc1ccc(Cl)c(C(=O)N2CCCNCC2)c1.Cl
InChIInChI=1S/C17H24ClN3O2.ClH/c1-12(2)10-16(22)20-13-4-5-15(18)14(11-13)17(23)21-8-3-6-19-7-9-21;/h4-5,11-12,19H,3,6-10H2,1-2H3,(H,20,22);1H
InChIKeyIDPFSZIQOMFXQI-UHFFFAOYSA-N
XLogP3.18
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-3-(3-hydroxypiperidine-1-carbonyl)phenyl]-3-methylbutanamide
CID 111459517
1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251374
2-chloro-5-(3-methylbutanoylamino)-N-piperidin-4-ylbenzamide
CID 119386824
N-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide;hydrochloride
CID 119435206
(2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417080
N-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]acetamide
CID 119414587
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide;hydrochloride
CID 120746748
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide
CID 120746749
1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119415878
2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-(3-methylbutanoylamino)benzamide;hydrochloride
CID 120948248
2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-5-(3-methylbutanoylamino)benzamide
CID 110000959
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride (CID 119415161) is N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride is CC(C)CC(=O)Nc1ccc(Cl)c(C(=O)N2CCCNCC2)c1.Cl.
What is the InChIKey of N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride?
The InChIKey is IDPFSZIQOMFXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2.ClH/c1-12(2)10-16(22)20-13-4-5-15(18)14(11-13)17(23)21-8-3-6-19-7-9-21;/h4-5,11-12,19H,3,6-10H2,1-2H3,(H,20,22);1H.
What are the key properties of N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride?
N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride has a molecular weight of 374.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119415161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).