N-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide

C20H30ClN3O2 — CID 119596885

IUPACN-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide
SMILESCC(N)C1CCCN(C(=O)c2cc(NC(=O)CC(C)(C)C)ccc2Cl)C1
InChIInChI=1S/C20H30ClN3O2/c1-13(22)14-6-5-9-24(12-14)19(26)16-10-15(7-8-17(16)21)23-18(25)11-20(2,3)4/h7-8,10,13-14H,5-6,9,11-12,22H2,1-4H3,(H,23,25)
InChIKeyOQDKGJKPAONWCF-UHFFFAOYSA-N
MW379.93 g/mol
LogP3.91
Rot. Bonds4

About N-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide

N-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide (PubChem CID 119596885) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is N-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide
PubChem CID119596885
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC NameN-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide
SMILESCC(N)C1CCCN(C(=O)c2cc(NC(=O)CC(C)(C)C)ccc2Cl)C1
InChIInChI=1S/C20H30ClN3O2/c1-13(22)14-6-5-9-24(12-14)19(26)16-10-15(7-8-17(16)21)23-18(25)11-20(2,3)4/h7-8,10,13-14H,5-6,9,11-12,22H2,1-4H3,(H,23,25)
InChIKeyOQDKGJKPAONWCF-UHFFFAOYSA-N
XLogP3.91
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(3-aminopiperidine-1-carbonyl)-4-chlorophenyl]-3,3-dimethylbutanamide
CID 119381901
N-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119399019
2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid
CID 120515452
N-[4-chloro-3-(3-hydroxypiperidine-1-carbonyl)phenyl]-3-methylbutanamide
CID 111459517
N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119547071
N-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119652265
1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529226
[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112375
N-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-chlorophenyl]-2-methylpropanamide
CID 119413561
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone
CID 124591955
[3-(1-aminoethyl)piperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879665
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone
CID 125146165

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide (CID 119596885) is N-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide is CC(N)C1CCCN(C(=O)c2cc(NC(=O)CC(C)(C)C)ccc2Cl)C1.
What is the InChIKey of N-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide?
The InChIKey is OQDKGJKPAONWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O2/c1-13(22)14-6-5-9-24(12-14)19(26)16-10-15(7-8-17(16)21)23-18(25)11-20(2,3)4/h7-8,10,13-14H,5-6,9,11-12,22H2,1-4H3,(H,23,25).
What are the key properties of N-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide?
N-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide has a molecular weight of 379.93 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 119596885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).