(3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide

C20H31N3O3 — CID 97149015

IUPAC(3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide
SMILESCc1ccc(OCCCN(C)C(=O)[C@H]2CCCN(CC(N)=O)C2)c(C)c1
InChIInChI=1S/C20H31N3O3/c1-15-7-8-18(16(2)12-15)26-11-5-9-22(3)20(25)17-6-4-10-23(13-17)14-19(21)24/h7-8,12,17H,4-6,9-11,13-14H2,1-3H3,(H2,21,24)/t17-/m0/s1
InChIKeyGCTZNZPOGQLUKR-KRWDZBQOSA-N
MW361.49 g/mol
LogP1.73
Rot. Bonds8

About (3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide

(3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide (PubChem CID 97149015) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is (3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide
PubChem CID97149015
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name(3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide
SMILESCc1ccc(OCCCN(C)C(=O)[C@H]2CCCN(CC(N)=O)C2)c(C)c1
InChIInChI=1S/C20H31N3O3/c1-15-7-8-18(16(2)12-15)26-11-5-9-22(3)20(25)17-6-4-10-23(13-17)14-19(21)24/h7-8,12,17H,4-6,9-11,13-14H2,1-3H3,(H2,21,24)/t17-/m0/s1
InChIKeyGCTZNZPOGQLUKR-KRWDZBQOSA-N
XLogP1.73
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-methyl-3-N-[3-(4-methylphenoxy)propyl]piperidine-1,3-dicarboxamide
CID 70730280
1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea
CID 125440253
1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 122562465
(1S,3R,4R)-3-amino-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 155940397
N,N-dimethyl-1-[3-(2-methylphenoxy)propyl]piperidine-3-carboxamide
CID 86869655
(1R,3R,4S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
CID 135089469
1-(2-amino-2-oxoethyl)-N-methyl-N-[(3-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 131890414
1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224100
1-(2-amino-2-oxoethyl)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylpiperidine-3-carboxamide
CID 131922182
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124696648
3-(2,4-dimethylphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575300
1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 55575535

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide (CID 97149015) is (3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide is Cc1ccc(OCCCN(C)C(=O)[C@H]2CCCN(CC(N)=O)C2)c(C)c1.
What is the InChIKey of (3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide?
The InChIKey is GCTZNZPOGQLUKR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-15-7-8-18(16(2)12-15)26-11-5-9-22(3)20(25)17-6-4-10-23(13-17)14-19(21)24/h7-8,12,17H,4-6,9-11,13-14H2,1-3H3,(H2,21,24)/t17-/m0/s1.
What are the key properties of (3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide?
(3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-amino-2-oxoethyl)-N-[3-(2,4-dimethylphenoxy)propyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 97149015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).