N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide

C20H34N2O3 — CID 38027689

IUPACN-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide
SMILESCOCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)C2CC2)C=C1C
InChIInChI=1S/C20H34N2O3/c1-13(2)18-10-16(11-19(23)21-7-8-25-4)14(3)9-17(18)12-22-20(24)15-5-6-15/h9,13,15-18H,5-8,10-12H2,1-4H3,(H,21,23)(H,22,24)/t16-,17-,18-/m0/s1
InChIKeyHZBZCQAOUAEFST-BZSNNMDCSA-N
MW350.50 g/mol
LogP2.52
Rot. Bonds9

About N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide

N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide (PubChem CID 38027689) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide
PubChem CID38027689
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC NameN-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide
SMILESCOCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)C2CC2)C=C1C
InChIInChI=1S/C20H34N2O3/c1-13(2)18-10-16(11-19(23)21-7-8-25-4)14(3)9-17(18)12-22-20(24)15-5-6-15/h9,13,15-18H,5-8,10-12H2,1-4H3,(H,21,23)(H,22,24)/t16-,17-,18-/m0/s1
InChIKeyHZBZCQAOUAEFST-BZSNNMDCSA-N
XLogP2.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide (CID 38027689) is N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide is COCCNC(=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)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide?
The InChIKey is HZBZCQAOUAEFST-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-13(2)18-10-16(11-19(23)21-7-8-25-4)14(3)9-17(18)12-22-20(24)15-5-6-15/h9,13,15-18H,5-8,10-12H2,1-4H3,(H,21,23)(H,22,24)/t16-,17-,18-/m0/s1.
What are the key properties of N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide?
N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide has a molecular weight of 350.50 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 38027689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).