4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide

C21H34ClN3O — CID 18353084

IUPAC4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCCN(CC1CCN(C(=O)NC(C)C)CC1)C(C)Cc1cccc(Cl)c1
InChIInChI=1S/C21H34ClN3O/c1-5-24(17(4)13-19-7-6-8-20(22)14-19)15-18-9-11-25(12-10-18)21(26)23-16(2)3/h6-8,14,16-18H,5,9-13,15H2,1-4H3,(H,23,26)
InChIKeyLXZPCWGCTIMPIH-UHFFFAOYSA-N
MW379.98 g/mol
LogP4.42
Rot. Bonds7

About 4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide

4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 18353084) has the molecular formula C21H34ClN3O and a molecular weight of 379.98 g/mol. Its IUPAC name is 4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide
PubChem CID18353084
Molecular FormulaC21H34ClN3O
Molecular Weight379.98 g/mol
Exact Mass379.24
IUPAC Name4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCCN(CC1CCN(C(=O)NC(C)C)CC1)C(C)Cc1cccc(Cl)c1
InChIInChI=1S/C21H34ClN3O/c1-5-24(17(4)13-19-7-6-8-20(22)14-19)15-18-9-11-25(12-10-18)21(26)23-16(2)3/h6-8,14,16-18H,5,9-13,15H2,1-4H3,(H,23,26)
InChIKeyLXZPCWGCTIMPIH-UHFFFAOYSA-N
XLogP4.42
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.98
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 18352733
4-[[2-(3-chlorophenyl)acetyl]amino]-N-propan-2-ylpiperidine-1-carboxamide
CID 110822388
4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide;dihydrochloride
CID 18353002
3-amino-1-[4-[[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]propan-1-one
CID 54502007
cyclohexyl-[4-[[1-(3,4-dichlorophenyl)propan-2-yl-ethylamino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid
CID 18352960
N-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide
CID 54442637
(3R)-3-[[ethyl(methyl)amino]methyl]-N-[(2R)-1-(3-fluorophenyl)propan-2-yl]pyrrolidine-1-carboxamide
CID 129378442
N-ethyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 18352901
cyclohexyl-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 18353067
2-(3-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 80552385
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
CID 26390875
2-(3-chlorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 112537658

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide (CID 18353084) is 4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide is CCN(CC1CCN(C(=O)NC(C)C)CC1)C(C)Cc1cccc(Cl)c1.
What is the InChIKey of 4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide?
The InChIKey is LXZPCWGCTIMPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN3O/c1-5-24(17(4)13-19-7-6-8-20(22)14-19)15-18-9-11-25(12-10-18)21(26)23-16(2)3/h6-8,14,16-18H,5,9-13,15H2,1-4H3,(H,23,26).
What are the key properties of 4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide?
4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 379.98 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chlorophenyl)propan-2-yl-ethylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 18353084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).