N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide

C21H23ClN4O — CID 60500646

IUPACN-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide
SMILESN#Cc1ccccc1N1CCCN(CCC(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H23ClN4O/c22-18-6-3-7-19(15-18)24-21(27)9-12-25-10-4-11-26(14-13-25)20-8-2-1-5-17(20)16-23/h1-3,5-8,15H,4,9-14H2,(H,24,27)
InChIKeyKGEJOQXYROTGGQ-UHFFFAOYSA-N
MW382.90 g/mol
LogP3.75
Rot. Bonds5

About N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide

N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide (PubChem CID 60500646) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide
PubChem CID60500646
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC NameN-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide
SMILESN#Cc1ccccc1N1CCCN(CCC(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H23ClN4O/c22-18-6-3-7-19(15-18)24-21(27)9-12-25-10-4-11-26(14-13-25)20-8-2-1-5-17(20)16-23/h1-3,5-8,15H,4,9-14H2,(H,24,27)
InChIKeyKGEJOQXYROTGGQ-UHFFFAOYSA-N
XLogP3.75
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 2901592
N-(3-chlorophenyl)-3-piperidin-1-ylpropanamide chloride
CID 53313683
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(3-methylphenyl)acetamide
CID 78896555
N-(3-chlorophenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661841
2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]-N-(2,6-dichlorophenyl)acetamide
CID 60511172
N-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide
CID 28745017
N-(3-chloro-4-methoxyphenyl)-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]acetamide
CID 47055775
N-(3-chlorophenyl)-3-(1,4-diazepan-1-yl)propanamide
CID 43340911
N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
CID 3586677
3-(4-benzoylpiperidin-1-yl)-N-(3-chlorophenyl)propanamide
CID 33215010
ethyl 6-[4-[3-(3-chloroanilino)-3-oxopropyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56526176
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)propanamide
CID 55482910

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide (CID 60500646) is N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide is N#Cc1ccccc1N1CCCN(CCC(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is KGEJOQXYROTGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c22-18-6-3-7-19(15-18)24-21(27)9-12-25-10-4-11-26(14-13-25)20-8-2-1-5-17(20)16-23/h1-3,5-8,15H,4,9-14H2,(H,24,27).
What are the key properties of N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide?
N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 382.90 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 60500646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).