N-[1-(4-chlorophenyl)ethyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propanamide

C22H27ClN4O2 — CID 78897620

IUPACN-[1-(4-chlorophenyl)ethyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propanamide
SMILESCC(NC(=O)C(C)N1CCCN(C(=O)c2ccncc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4O2/c1-16(18-4-6-20(23)7-5-18)25-21(28)17(2)26-12-3-13-27(15-14-26)22(29)19-8-10-24-11-9-19/h4-11,16-17H,3,12-15H2,1-2H3,(H,25,28)
InChIKeyGOQXSYSRQGXTHD-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.15
Rot. Bonds5

About N-[1-(4-chlorophenyl)ethyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propanamide

N-[1-(4-chlorophenyl)ethyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propanamide (PubChem CID 78897620) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propanamide
PubChem CID78897620
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propanamide
SMILESCC(NC(=O)C(C)N1CCCN(C(=O)c2ccncc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4O2/c1-16(18-4-6-20(23)7-5-18)25-21(28)17(2)26-12-3-13-27(15-14-26)22(29)19-8-10-24-11-9-19/h4-11,16-17H,3,12-15H2,1-2H3,(H,25,28)
InChIKeyGOQXSYSRQGXTHD-UHFFFAOYSA-N
XLogP3.15
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
2-(4-chlorophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile
CID 110350201
2-(4-benzoylpiperazin-1-yl)-N-(4-chlorophenyl)propanamide
CID 18082984
N-[1-(4-chlorophenyl)ethyl]-2-(3-methoxypiperidin-1-yl)propanamide
CID 166189153
N-[1-(4-chlorophenyl)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide
CID 111333889
N-[1-(4-chlorophenyl)ethyl]-2-[4-(4-hydroxybenzoyl)piperidin-1-yl]propanamide
CID 86919422
N-cyclopentyl-2-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propanamide
CID 55574544
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 78897651
2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 87035188
[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808597
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
4-chloro-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40585280

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propanamide (CID 78897620) is N-[1-(4-chlorophenyl)ethyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propanamide is CC(NC(=O)C(C)N1CCCN(C(=O)c2ccncc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is GOQXSYSRQGXTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-16(18-4-6-20(23)7-5-18)25-21(28)17(2)26-12-3-13-27(15-14-26)22(29)19-8-10-24-11-9-19/h4-11,16-17H,3,12-15H2,1-2H3,(H,25,28).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propanamide?
N-[1-(4-chlorophenyl)ethyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 414.94 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 78897620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).