N-[1-[[(3S)-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

C22H41N3O2 — CID 71099020

IUPACN-[1-[[(3S)-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
SMILESCC(C)=C[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)(C)C
InChIInChI=1S/C22H41N3O2/c1-15(2)14-18(16(3)4)25(9)21(27)19(22(5,6)7)23-20(26)17-12-10-11-13-24(17)8/h14,16-19H,10-13H2,1-9H3,(H,23,26)/t17?,18-,19?/m1/s1
InChIKeyMORPSKABRSINEP-JLAWEPINSA-N
MW379.59 g/mol
LogP3.45
Rot. Bonds6

About N-[1-[[(3S)-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

N-[1-[[(3S)-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 71099020) has the molecular formula C22H41N3O2 and a molecular weight of 379.59 g/mol. Its IUPAC name is N-[1-[[(3S)-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(3S)-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
PubChem CID71099020
Molecular FormulaC22H41N3O2
Molecular Weight379.59 g/mol
Exact Mass379.32
IUPAC NameN-[1-[[(3S)-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
SMILESCC(C)=C[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)(C)C
InChIInChI=1S/C22H41N3O2/c1-15(2)14-18(16(3)4)25(9)21(27)19(22(5,6)7)23-20(26)17-12-10-11-13-24(17)8/h14,16-19H,10-13H2,1-9H3,(H,23,26)/t17?,18-,19?/m1/s1
InChIKeyMORPSKABRSINEP-JLAWEPINSA-N
XLogP3.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3S)-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?
The IUPAC name of N-[1-[[(3S)-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (CID 71099020) is N-[1-[[(3S)-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.
What is the SMILES notation for N-[1-[[(3S)-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?
The canonical SMILES for N-[1-[[(3S)-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is CC(C)=C[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)(C)C.
What is the InChIKey of N-[1-[[(3S)-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?
The InChIKey is MORPSKABRSINEP-JLAWEPINSA-N. The full InChI is InChI=1S/C22H41N3O2/c1-15(2)14-18(16(3)4)25(9)21(27)19(22(5,6)7)23-20(26)17-12-10-11-13-24(17)8/h14,16-19H,10-13H2,1-9H3,(H,23,26)/t17?,18-,19?/m1/s1.
What are the key properties of N-[1-[[(3S)-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?
N-[1-[[(3S)-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 379.59 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3S)-2,5-dimethylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 71099020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).