[4-[[1-(2-methylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl] N-(3-hydroxypropyl)carbamate

C26H34N2O3 — CID 89204009

IUPAC[4-[[1-(2-methylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl] N-(3-hydroxypropyl)carbamate
SMILESC=C(NCC1(c2ccccc2)CCC(OC(=O)NCCCO)CC1)c1ccccc1C
InChIInChI=1S/C26H34N2O3/c1-20-9-6-7-12-24(20)21(2)28-19-26(22-10-4-3-5-11-22)15-13-23(14-16-26)31-25(30)27-17-8-18-29/h3-7,9-12,23,28-29H,2,8,13-19H2,1H3,(H,27,30)
InChIKeyZUMLHBNVYOVDAF-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.54
Rot. Bonds9

About [4-[[1-(2-methylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl] N-(3-hydroxypropyl)carbamate

[4-[[1-(2-methylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl] N-(3-hydroxypropyl)carbamate (PubChem CID 89204009) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is [4-[[1-(2-methylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl] N-(3-hydroxypropyl)carbamate.

Molecular Properties

Compound Name[4-[[1-(2-methylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl] N-(3-hydroxypropyl)carbamate
PubChem CID89204009
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name[4-[[1-(2-methylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl] N-(3-hydroxypropyl)carbamate
SMILESC=C(NCC1(c2ccccc2)CCC(OC(=O)NCCCO)CC1)c1ccccc1C
InChIInChI=1S/C26H34N2O3/c1-20-9-6-7-12-24(20)21(2)28-19-26(22-10-4-3-5-11-22)15-13-23(14-16-26)31-25(30)27-17-8-18-29/h3-7,9-12,23,28-29H,2,8,13-19H2,1H3,(H,27,30)
InChIKeyZUMLHBNVYOVDAF-UHFFFAOYSA-N
XLogP4.54
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-N-[(4-methyl-1-phenylcyclohexyl)methyl]ethenamine
CID 142271338
[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate
CID 20596159
3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate
CID 20596135
propan-2-yl N-[2-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]ethyl]carbamate
CID 20596182
N-[[4-(4,4-difluoro-2-methylpentan-2-yl)-1-phenylcyclohexyl]methyl]-1-(2-methylphenyl)ethenamine;ethane;ethene
CID 142271459
[4-[[1-(2-methoxyphenyl)propa-1,2-dienylamino]methyl]-4-phenylcyclohexyl] N-(1-hydroxypropan-2-yl)carbamate
CID 176532275
[4-[[(2-methoxybenzoyl)amino]methyl]-4-thiophen-3-ylcyclohexyl] N-(3-methoxypropyl)carbamate
CID 177371469
N'-[4-[[1-(2-ethylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl]methanimidamide;N-methylethanamine
CID 142271242
N-[[4-[1-amino-1-(2H-azirin-3-ylimino)but-3-en-2-yl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide
CID 142271448
N-[(4-ethyl-1-phenylcyclohexyl)methyl]-2-methoxybenzamide
CID 142271522
ethane;N-[[4-[2-(1-methoxybutan-2-yl)hydrazinyl]-1-phenylcyclohexyl]methyl]-2-methylbenzamide
CID 142271283
[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(1-hydroxycyclohexyl)-N-methylcarbamate
CID 54069418

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(2-methylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl] N-(3-hydroxypropyl)carbamate?
The IUPAC name of [4-[[1-(2-methylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl] N-(3-hydroxypropyl)carbamate (CID 89204009) is [4-[[1-(2-methylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl] N-(3-hydroxypropyl)carbamate.
What is the SMILES notation for [4-[[1-(2-methylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl] N-(3-hydroxypropyl)carbamate?
The canonical SMILES for [4-[[1-(2-methylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl] N-(3-hydroxypropyl)carbamate is C=C(NCC1(c2ccccc2)CCC(OC(=O)NCCCO)CC1)c1ccccc1C.
What is the InChIKey of [4-[[1-(2-methylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl] N-(3-hydroxypropyl)carbamate?
The InChIKey is ZUMLHBNVYOVDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-20-9-6-7-12-24(20)21(2)28-19-26(22-10-4-3-5-11-22)15-13-23(14-16-26)31-25(30)27-17-8-18-29/h3-7,9-12,23,28-29H,2,8,13-19H2,1H3,(H,27,30).
What are the key properties of [4-[[1-(2-methylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl] N-(3-hydroxypropyl)carbamate?
[4-[[1-(2-methylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl] N-(3-hydroxypropyl)carbamate has a molecular weight of 422.57 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(2-methylphenyl)ethenylamino]methyl]-4-phenylcyclohexyl] N-(3-hydroxypropyl)carbamate is sourced from PubChem (CID 89204009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).