ethyl 3-[(4-cyclohexa-2,4-dien-1-ylcyclohexyl)methylamino]butanoate

C19H31NO2 — CID 134549412

IUPACethyl 3-[(4-cyclohexa-2,4-dien-1-ylcyclohexyl)methylamino]butanoate
SMILESCCOC(=O)CC(C)NCC1CCC(C2C=CC=CC2)CC1
InChIInChI=1S/C19H31NO2/c1-3-22-19(21)13-15(2)20-14-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-7,15-18,20H,3,8-14H2,1-2H3
InChIKeyUVSBNAWYIGOIOI-UHFFFAOYSA-N
MW305.46 g/mol
LogP3.86
Rot. Bonds7

About ethyl 3-[(4-cyclohexa-2,4-dien-1-ylcyclohexyl)methylamino]butanoate

ethyl 3-[(4-cyclohexa-2,4-dien-1-ylcyclohexyl)methylamino]butanoate (PubChem CID 134549412) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is ethyl 3-[(4-cyclohexa-2,4-dien-1-ylcyclohexyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(4-cyclohexa-2,4-dien-1-ylcyclohexyl)methylamino]butanoate
PubChem CID134549412
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Nameethyl 3-[(4-cyclohexa-2,4-dien-1-ylcyclohexyl)methylamino]butanoate
SMILESCCOC(=O)CC(C)NCC1CCC(C2C=CC=CC2)CC1
InChIInChI=1S/C19H31NO2/c1-3-22-19(21)13-15(2)20-14-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-7,15-18,20H,3,8-14H2,1-2H3
InChIKeyUVSBNAWYIGOIOI-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[(4-methylcyclohexyl)methylamino]butanoate
CID 63243710
methyl 3-(cyclopentylmethylamino)butanoate
CID 43536965
ethyl 3-[[1-(hydroxymethyl)cyclopropyl]methylamino]butanoate
CID 115454875
ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate
CID 142951121
3-(cyclobutylmethylamino)butanamide
CID 115676578
ethyl 4-(1-cyclopropylpropan-2-ylamino)-3-hydroxybutanoate
CID 103251140
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286
ethyl 2-(cyclopropylmethylamino)-2-(4-propan-2-ylphenyl)acetate
CID 61001864
methyl 2-(cyclopropylmethylamino)propanoate
CID 60780744
3-(cyclopentylmethylamino)butanoic acid
CID 43536958
ethyl 2-[(4-ethylcyclohexyl)methylamino]acetate
CID 55025429
ethyl 3-(2-cyclohexyloxyethylamino)butanoate
CID 63828571

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-cyclohexa-2,4-dien-1-ylcyclohexyl)methylamino]butanoate?
The IUPAC name of ethyl 3-[(4-cyclohexa-2,4-dien-1-ylcyclohexyl)methylamino]butanoate (CID 134549412) is ethyl 3-[(4-cyclohexa-2,4-dien-1-ylcyclohexyl)methylamino]butanoate.
What is the SMILES notation for ethyl 3-[(4-cyclohexa-2,4-dien-1-ylcyclohexyl)methylamino]butanoate?
The canonical SMILES for ethyl 3-[(4-cyclohexa-2,4-dien-1-ylcyclohexyl)methylamino]butanoate is CCOC(=O)CC(C)NCC1CCC(C2C=CC=CC2)CC1.
What is the InChIKey of ethyl 3-[(4-cyclohexa-2,4-dien-1-ylcyclohexyl)methylamino]butanoate?
The InChIKey is UVSBNAWYIGOIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-3-22-19(21)13-15(2)20-14-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-7,15-18,20H,3,8-14H2,1-2H3.
What are the key properties of ethyl 3-[(4-cyclohexa-2,4-dien-1-ylcyclohexyl)methylamino]butanoate?
ethyl 3-[(4-cyclohexa-2,4-dien-1-ylcyclohexyl)methylamino]butanoate has a molecular weight of 305.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-cyclohexa-2,4-dien-1-ylcyclohexyl)methylamino]butanoate is sourced from PubChem (CID 134549412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).