[3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate

C27H40N2O4 — CID 54588089

IUPAC[3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate
SMILESCCOC(=O)NCC1(CC(=O)Oc2cccc(C3=CCCCC3CN(C)C)c2)CCCCC1
InChIInChI=1S/C27H40N2O4/c1-4-32-26(31)28-20-27(15-8-5-9-16-27)18-25(30)33-23-13-10-12-21(17-23)24-14-7-6-11-22(24)19-29(2)3/h10,12-14,17,22H,4-9,11,15-16,18-20H2,1-3H3,(H,28,31)
InChIKeyYPYLLWWOBQLXSQ-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.42
Rot. Bonds9

About [3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate

[3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate (PubChem CID 54588089) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is [3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate.

Molecular Properties

Compound Name[3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate
PubChem CID54588089
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Name[3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate
SMILESCCOC(=O)NCC1(CC(=O)Oc2cccc(C3=CCCCC3CN(C)C)c2)CCCCC1
InChIInChI=1S/C27H40N2O4/c1-4-32-26(31)28-20-27(15-8-5-9-16-27)18-25(30)33-23-13-10-12-21(17-23)24-14-7-6-11-22(24)19-29(2)3/h10,12-14,17,22H,4-9,11,15-16,18-20H2,1-3H3,(H,28,31)
InChIKeyYPYLLWWOBQLXSQ-UHFFFAOYSA-N
XLogP5.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate
CID 54588734
[3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
CID 67146419
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate
CID 54588045
3-[(6S)-6-[(dimethylamino)methyl]cyclohexen-1-yl]phenol
CID 54494508
[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate
CID 67146992
benzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate
CID 89253326
methylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate
CID 89420121
2-[3-[2-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 123368832
phenyl N-[(1-hydroxycyclohexyl)methyl]carbamate
CID 65110390
[3-[(dihydroxyamino)oxymethyl]phenyl] 2-[1-(aminomethyl)cyclohexyl]acetate
CID 89021004
methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate
CID 89249038
ethyl 2-[1-[(piperidine-4-carbonylamino)methyl]cyclohexyl]acetate
CID 11220628

Frequently Asked Questions

What is the IUPAC name of [3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate?
The IUPAC name of [3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate (CID 54588089) is [3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate.
What is the SMILES notation for [3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate?
The canonical SMILES for [3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate is CCOC(=O)NCC1(CC(=O)Oc2cccc(C3=CCCCC3CN(C)C)c2)CCCCC1.
What is the InChIKey of [3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate?
The InChIKey is YPYLLWWOBQLXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-4-32-26(31)28-20-27(15-8-5-9-16-27)18-25(30)33-23-13-10-12-21(17-23)24-14-7-6-11-22(24)19-29(2)3/h10,12-14,17,22H,4-9,11,15-16,18-20H2,1-3H3,(H,28,31).
What are the key properties of [3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate?
[3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate has a molecular weight of 456.63 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate is sourced from PubChem (CID 54588089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).