N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide

C20H30N2O2 — CID 38028692

IUPACN-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide
SMILESC#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)C2CC2)C=C1C
InChIInChI=1S/C20H30N2O2/c1-5-8-21-19(23)11-16-10-18(13(2)3)17(9-14(16)4)12-22-20(24)15-6-7-15/h1,9,13,15-18H,6-8,10-12H2,2-4H3,(H,21,23)(H,22,24)/t16-,17-,18-/m0/s1
InChIKeyXKCLOIJXGKEFCN-BZSNNMDCSA-N
MW330.47 g/mol
LogP2.51
Rot. Bonds7

About N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide

N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide (PubChem CID 38028692) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide
PubChem CID38028692
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC NameN-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide
SMILESC#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)C2CC2)C=C1C
InChIInChI=1S/C20H30N2O2/c1-5-8-21-19(23)11-16-10-18(13(2)3)17(9-14(16)4)12-22-20(24)15-6-7-15/h1,9,13,15-18H,6-8,10-12H2,2-4H3,(H,21,23)(H,22,24)/t16-,17-,18-/m0/s1
InChIKeyXKCLOIJXGKEFCN-BZSNNMDCSA-N
XLogP2.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide (CID 38028692) is N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide is C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)C2CC2)C=C1C.
What is the InChIKey of N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide?
The InChIKey is XKCLOIJXGKEFCN-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-5-8-21-19(23)11-16-10-18(13(2)3)17(9-14(16)4)12-22-20(24)15-6-7-15/h1,9,13,15-18H,6-8,10-12H2,2-4H3,(H,21,23)(H,22,24)/t16-,17-,18-/m0/s1.
What are the key properties of N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide?
N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide has a molecular weight of 330.47 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 38028692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).