trans-(1R,2S)-N-[2-(4-aminobutanoyl)-4-ethylcyclohexa-1,5-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

C23H38N2O2 — CID 143527413

IUPACtrans-(1R,2S)-N-[2-(4-aminobutanoyl)-4-ethylcyclohexa-1,5-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCCC1C=CC(NC(=O)[C@@H]2CC(C)CC[C@H]2C(C)C)=C(C(=O)CCCN)C1
InChIInChI=1S/C23H38N2O2/c1-5-17-9-11-21(20(14-17)22(26)7-6-12-24)25-23(27)19-13-16(4)8-10-18(19)15(2)3/h9,11,15-19H,5-8,10,12-14,24H2,1-4H3,(H,25,27)/t16?,17?,18-,19+/m0/s1
InChIKeyNZZJULBDARIFOT-WZOJCFFYSA-N
MW374.57 g/mol
LogP4.36
Rot. Bonds8

About trans-(1R,2S)-N-[2-(4-aminobutanoyl)-4-ethylcyclohexa-1,5-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

trans-(1R,2S)-N-[2-(4-aminobutanoyl)-4-ethylcyclohexa-1,5-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 143527413) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is trans-(1R,2S)-N-[2-(4-aminobutanoyl)-4-ethylcyclohexa-1,5-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[2-(4-aminobutanoyl)-4-ethylcyclohexa-1,5-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID143527413
Molecular FormulaC23H38N2O2
Molecular Weight374.57 g/mol
Exact Mass374.29
IUPAC Nametrans-(1R,2S)-N-[2-(4-aminobutanoyl)-4-ethylcyclohexa-1,5-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCCC1C=CC(NC(=O)[C@@H]2CC(C)CC[C@H]2C(C)C)=C(C(=O)CCCN)C1
InChIInChI=1S/C23H38N2O2/c1-5-17-9-11-21(20(14-17)22(26)7-6-12-24)25-23(27)19-13-16(4)8-10-18(19)15(2)3/h9,11,15-19H,5-8,10,12-14,24H2,1-4H3,(H,25,27)/t16?,17?,18-,19+/m0/s1
InChIKeyNZZJULBDARIFOT-WZOJCFFYSA-N
XLogP4.36
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(6S,7R)-1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl]propan-2-yl]acetamide
CID 145957028
N-[2-[(6S,7R)-1,3,3-trimethyl-7-(2-methylprop-1-enyl)-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl]propan-2-yl]acetamide
CID 145957863
N-(4-cyclohexyl-4-oxobutyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 67676870
N-[2-(1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl)propan-2-yl]acetamide
CID 141483933
trans-(1R,5R)-N-[2-(3-amino-2-oxopropyl)cyclohexa-1,5-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 143527408
(2Z,4E,6E)-6-acetyl-7-amino-2-(2,5-dimethylcyclohexyl)-4,5-dimethylocta-2,4,6-trienamide
CID 156462833
4-[amino-(6-oxo-1,2-dihydropyridin-5-ylidene)methyl]-N,4-dimethylcyclohexane-1-carboxamide
CID 164051083
N-(4-amino-5-oxo-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl)acetamide
CID 175176723
3-cyclohexyl-N-[(2-methyl-6-oxo-1H-pyridin-4-yl)methyl]butanamide
CID 145906454
4-ethyl-N-[(2Z,4E)-6-oxoocta-2,4-dien-4-yl]cyclohexane-1-carboxamide
CID 172386260

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[2-(4-aminobutanoyl)-4-ethylcyclohexa-1,5-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-N-[2-(4-aminobutanoyl)-4-ethylcyclohexa-1,5-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 143527413) is trans-(1R,2S)-N-[2-(4-aminobutanoyl)-4-ethylcyclohexa-1,5-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-N-[2-(4-aminobutanoyl)-4-ethylcyclohexa-1,5-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-N-[2-(4-aminobutanoyl)-4-ethylcyclohexa-1,5-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is CCC1C=CC(NC(=O)[C@@H]2CC(C)CC[C@H]2C(C)C)=C(C(=O)CCCN)C1.
What is the InChIKey of trans-(1R,2S)-N-[2-(4-aminobutanoyl)-4-ethylcyclohexa-1,5-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is NZZJULBDARIFOT-WZOJCFFYSA-N. The full InChI is InChI=1S/C23H38N2O2/c1-5-17-9-11-21(20(14-17)22(26)7-6-12-24)25-23(27)19-13-16(4)8-10-18(19)15(2)3/h9,11,15-19H,5-8,10,12-14,24H2,1-4H3,(H,25,27)/t16?,17?,18-,19+/m0/s1.
What are the key properties of trans-(1R,2S)-N-[2-(4-aminobutanoyl)-4-ethylcyclohexa-1,5-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
trans-(1R,2S)-N-[2-(4-aminobutanoyl)-4-ethylcyclohexa-1,5-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 374.57 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[2-(4-aminobutanoyl)-4-ethylcyclohexa-1,5-dien-1-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 143527413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).