N-[1-(1-acetylazepane-4-carbonyl)piperidin-4-yl]-2-chloro-N-phenylacetamide

C22H30ClN3O3 — CID 171441034

IUPACN-[1-(1-acetylazepane-4-carbonyl)piperidin-4-yl]-2-chloro-N-phenylacetamide
SMILESCC(=O)N1CCCC(C(=O)N2CCC(N(C(=O)CCl)c3ccccc3)CC2)CC1
InChIInChI=1S/C22H30ClN3O3/c1-17(27)24-12-5-6-18(9-13-24)22(29)25-14-10-20(11-15-25)26(21(28)16-23)19-7-3-2-4-8-19/h2-4,7-8,18,20H,5-6,9-16H2,1H3
InChIKeyZVCCDOPXEPNUDS-UHFFFAOYSA-N
MW419.95 g/mol
LogP2.90
Rot. Bonds4

About N-[1-(1-acetylazepane-4-carbonyl)piperidin-4-yl]-2-chloro-N-phenylacetamide

N-[1-(1-acetylazepane-4-carbonyl)piperidin-4-yl]-2-chloro-N-phenylacetamide (PubChem CID 171441034) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is N-[1-(1-acetylazepane-4-carbonyl)piperidin-4-yl]-2-chloro-N-phenylacetamide.

Molecular Properties

Compound NameN-[1-(1-acetylazepane-4-carbonyl)piperidin-4-yl]-2-chloro-N-phenylacetamide
PubChem CID171441034
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC NameN-[1-(1-acetylazepane-4-carbonyl)piperidin-4-yl]-2-chloro-N-phenylacetamide
SMILESCC(=O)N1CCCC(C(=O)N2CCC(N(C(=O)CCl)c3ccccc3)CC2)CC1
InChIInChI=1S/C22H30ClN3O3/c1-17(27)24-12-5-6-18(9-13-24)22(29)25-14-10-20(11-15-25)26(21(28)16-23)19-7-3-2-4-8-19/h2-4,7-8,18,20H,5-6,9-16H2,1H3
InChIKeyZVCCDOPXEPNUDS-UHFFFAOYSA-N
XLogP2.90
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-acetylazepan-4-yl)-N-benzyl-2-chloroacetamide
CID 138506242
1-acetyl-N-(3-chloropropyl)-N-phenylpiperidine-4-carboxamide
CID 141232304
1-(1-acetylpiperidine-4-carbonyl)piperidine-3-carboxylic acid
CID 43170987
1-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110686098
N-ethyl-2-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-N-phenylacetamide
CID 51116457
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 44828315
N-(1-methylpiperidin-4-yl)-N-phenylacetamide
CID 527022
1-[3-[4-(hydroxymethyl)-4-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 146087913
1-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 25308165
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone
CID 52908095

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetylazepane-4-carbonyl)piperidin-4-yl]-2-chloro-N-phenylacetamide?
The IUPAC name of N-[1-(1-acetylazepane-4-carbonyl)piperidin-4-yl]-2-chloro-N-phenylacetamide (CID 171441034) is N-[1-(1-acetylazepane-4-carbonyl)piperidin-4-yl]-2-chloro-N-phenylacetamide.
What is the SMILES notation for N-[1-(1-acetylazepane-4-carbonyl)piperidin-4-yl]-2-chloro-N-phenylacetamide?
The canonical SMILES for N-[1-(1-acetylazepane-4-carbonyl)piperidin-4-yl]-2-chloro-N-phenylacetamide is CC(=O)N1CCCC(C(=O)N2CCC(N(C(=O)CCl)c3ccccc3)CC2)CC1.
What is the InChIKey of N-[1-(1-acetylazepane-4-carbonyl)piperidin-4-yl]-2-chloro-N-phenylacetamide?
The InChIKey is ZVCCDOPXEPNUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O3/c1-17(27)24-12-5-6-18(9-13-24)22(29)25-14-10-20(11-15-25)26(21(28)16-23)19-7-3-2-4-8-19/h2-4,7-8,18,20H,5-6,9-16H2,1H3.
What are the key properties of N-[1-(1-acetylazepane-4-carbonyl)piperidin-4-yl]-2-chloro-N-phenylacetamide?
N-[1-(1-acetylazepane-4-carbonyl)piperidin-4-yl]-2-chloro-N-phenylacetamide has a molecular weight of 419.95 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-acetylazepane-4-carbonyl)piperidin-4-yl]-2-chloro-N-phenylacetamide is sourced from PubChem (CID 171441034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).