(3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide

C17H22N2O3 — CID 129433516

IUPAC(3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide
SMILESC#CCOc1ccccc1NC(=O)N1CC[C@H](C)[C@H](OC)C1
InChIInChI=1S/C17H22N2O3/c1-4-11-22-15-8-6-5-7-14(15)18-17(20)19-10-9-13(2)16(12-19)21-3/h1,5-8,13,16H,9-12H2,2-3H3,(H,18,20)/t13-,16+/m0/s1
InChIKeyPMXFPZXFCBJYOP-XJKSGUPXSA-N
MW302.37 g/mol
LogP2.59
Rot. Bonds4

About (3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide

(3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide (PubChem CID 129433516) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide
PubChem CID129433516
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide
SMILESC#CCOc1ccccc1NC(=O)N1CC[C@H](C)[C@H](OC)C1
InChIInChI=1S/C17H22N2O3/c1-4-11-22-15-8-6-5-7-14(15)18-17(20)19-10-9-13(2)16(12-19)21-3/h1,5-8,13,16H,9-12H2,2-3H3,(H,18,20)/t13-,16+/m0/s1
InChIKeyPMXFPZXFCBJYOP-XJKSGUPXSA-N
XLogP2.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(piperidin-1-ylmethyl)-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide
CID 99826625
(3R,4S)-3-methyl-4-morpholin-4-yl-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide
CID 124620055
1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077530
N-[3-(aminomethyl)phenyl]-3-methoxy-4-methylpiperidine-1-carboxamide
CID 102961731
(3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide
CID 98197712
(4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944761
(3S)-3-(dimethylamino)-N-[2-(2-methylprop-2-enoxy)phenyl]pyrrolidine-1-carboxamide
CID 97438370
4-benzoyl-N-[2-(2-methoxyethoxy)phenyl]piperidine-1-carboxamide
CID 47493503
N-(2-ethoxyphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide
CID 90584758
N-[2-(3-methoxypropoxy)phenyl]pyrrolidine-1-carboxamide
CID 47373598
1-[[2-(cyclopropylmethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122085447
(3S,4S)-3,4-dihydroxy-N-[2-(3-phenylpropoxy)phenyl]piperidine-1-carboxamide
CID 118761290

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide?
The IUPAC name of (3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide (CID 129433516) is (3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for (3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide is C#CCOc1ccccc1NC(=O)N1CC[C@H](C)[C@H](OC)C1.
What is the InChIKey of (3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide?
The InChIKey is PMXFPZXFCBJYOP-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-4-11-22-15-8-6-5-7-14(15)18-17(20)19-10-9-13(2)16(12-19)21-3/h1,5-8,13,16H,9-12H2,2-3H3,(H,18,20)/t13-,16+/m0/s1.
What are the key properties of (3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide?
(3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 129433516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).