N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]adamantane-1-carboxamide

C21H31NO — CID 162644659

IUPACN-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]adamantane-1-carboxamide
SMILESC=C(C)[C@@H]1CC=C(CNC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H31NO/c1-14(2)19-5-3-15(4-6-19)13-22-20(23)21-10-16-7-17(11-21)9-18(8-16)12-21/h3,16-19H,1,4-13H2,2H3,(H,22,23)/t16?,17?,18?,19-,21?/m1/s1
InChIKeyZBRWWIQVMHTSDX-VJJCQHNBSA-N
MW313.49 g/mol
LogP4.62
Rot. Bonds4

About N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]adamantane-1-carboxamide

N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]adamantane-1-carboxamide (PubChem CID 162644659) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]adamantane-1-carboxamide
PubChem CID162644659
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC NameN-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]adamantane-1-carboxamide
SMILESC=C(C)[C@@H]1CC=C(CNC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H31NO/c1-14(2)19-5-3-15(4-6-19)13-22-20(23)21-10-16-7-17(11-21)9-18(8-16)12-21/h3,16-19H,1,4-13H2,2H3,(H,22,23)/t16?,17?,18?,19-,21?/m1/s1
InChIKeyZBRWWIQVMHTSDX-VJJCQHNBSA-N
XLogP4.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]adamantane-1-carboxamide (CID 162644659) is N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]adamantane-1-carboxamide is C=C(C)[C@@H]1CC=C(CNC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]adamantane-1-carboxamide?
The InChIKey is ZBRWWIQVMHTSDX-VJJCQHNBSA-N. The full InChI is InChI=1S/C21H31NO/c1-14(2)19-5-3-15(4-6-19)13-22-20(23)21-10-16-7-17(11-21)9-18(8-16)12-21/h3,16-19H,1,4-13H2,2H3,(H,22,23)/t16?,17?,18?,19-,21?/m1/s1.
What are the key properties of N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]adamantane-1-carboxamide?
N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]adamantane-1-carboxamide has a molecular weight of 313.49 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 162644659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).