methyl 4-[(2,2-diphenylpent-4-enylamino)methyl]benzoate

C26H27NO2 — CID 16724360

IUPACmethyl 4-[(2,2-diphenylpent-4-enylamino)methyl]benzoate
SMILESC=CCC(CNCc1ccc(C(=O)OC)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO2/c1-3-18-26(23-10-6-4-7-11-23,24-12-8-5-9-13-24)20-27-19-21-14-16-22(17-15-21)25(28)29-2/h3-17,27H,1,18-20H2,2H3
InChIKeyOZKGGONZWMCQHF-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.13
Rot. Bonds9

About methyl 4-[(2,2-diphenylpent-4-enylamino)methyl]benzoate

methyl 4-[(2,2-diphenylpent-4-enylamino)methyl]benzoate (PubChem CID 16724360) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is methyl 4-[(2,2-diphenylpent-4-enylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,2-diphenylpent-4-enylamino)methyl]benzoate
PubChem CID16724360
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Namemethyl 4-[(2,2-diphenylpent-4-enylamino)methyl]benzoate
SMILESC=CCC(CNCc1ccc(C(=O)OC)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO2/c1-3-18-26(23-10-6-4-7-11-23,24-12-8-5-9-13-24)20-27-19-21-14-16-22(17-15-21)25(28)29-2/h3-17,27H,1,18-20H2,2H3
InChIKeyOZKGGONZWMCQHF-UHFFFAOYSA-N
XLogP5.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-(piperidin-1-ylmethyl)benzoate
CID 782306
Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
benzyl N-{4-[(methylamino)carbonyl]benzyl}carbamate
CID 1480002
Methyl4-{[(adamantan-1-yl)formamido]methyl}benzoate
CID 4472628
Methyl 4-[(naphthalene-2-carbonylamino)methyl]benzoate
CID 4808058
[2''-(3-Methyl-butylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 9932430
4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid methyl ester
CID 10804905
4-[[(4-Phenylbenzoyl)amino]methyl]benzoic acid
CID 17171912
4-((4-tert-Butylbenzamido)methyl)benzoic acid
CID 17360242
Methyl 4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate
CID 58993503
Methyl 4-(piperidin-4-yl)benzoate hydrochloride
CID 42614593
Methyl 4-[[2-[(4-phenylbenzoyl)amino]acetyl]oxymethyl]benzoate
CID 2364636

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,2-diphenylpent-4-enylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(2,2-diphenylpent-4-enylamino)methyl]benzoate (CID 16724360) is methyl 4-[(2,2-diphenylpent-4-enylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2,2-diphenylpent-4-enylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(2,2-diphenylpent-4-enylamino)methyl]benzoate is C=CCC(CNCc1ccc(C(=O)OC)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-[(2,2-diphenylpent-4-enylamino)methyl]benzoate?
The InChIKey is OZKGGONZWMCQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-3-18-26(23-10-6-4-7-11-23,24-12-8-5-9-13-24)20-27-19-21-14-16-22(17-15-21)25(28)29-2/h3-17,27H,1,18-20H2,2H3.
What are the key properties of methyl 4-[(2,2-diphenylpent-4-enylamino)methyl]benzoate?
methyl 4-[(2,2-diphenylpent-4-enylamino)methyl]benzoate has a molecular weight of 385.51 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,2-diphenylpent-4-enylamino)methyl]benzoate is sourced from PubChem (CID 16724360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).