methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate

C28H38N2O5 — CID 90763161

IUPACmethyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(C=C(OC)C(=O)OC)cc2OCCCC)c1
InChIInChI=1S/C28H38N2O5/c1-6-8-10-16-29-28(32)30(3)23-13-11-12-22(20-23)24-15-14-21(18-25(24)35-17-9-7-2)19-26(33-4)27(31)34-5/h11-15,18-20H,6-10,16-17H2,1-5H3,(H,29,32)
InChIKeyYWGFLBHMEZXPLN-UHFFFAOYSA-N
MW482.62 g/mol
LogP6.03
Rot. Bonds13

About methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate

methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate (PubChem CID 90763161) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate
PubChem CID90763161
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Namemethyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(C=C(OC)C(=O)OC)cc2OCCCC)c1
InChIInChI=1S/C28H38N2O5/c1-6-8-10-16-29-28(32)30(3)23-13-11-12-22(20-23)24-15-14-21(18-25(24)35-17-9-7-2)19-26(33-4)27(31)34-5/h11-15,18-20H,6-10,16-17H2,1-5H3,(H,29,32)
InChIKeyYWGFLBHMEZXPLN-UHFFFAOYSA-N
XLogP6.03
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate 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

(E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid
CID 68962204
2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid
CID 91431150
(Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid
CID 71267655
(Z)-3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methylprop-2-enoic acid
CID 68961361
methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate
CID 91429920
(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68959382
(E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid
CID 11605749
methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate
CID 67272094
methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272211
(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68961394
methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272954
3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxybut-2-enoic acid
CID 91480686

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate?
The IUPAC name of methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate (CID 90763161) is methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate.
What is the SMILES notation for methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate?
The canonical SMILES for methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate is CCCCCNC(=O)N(C)c1cccc(-c2ccc(C=C(OC)C(=O)OC)cc2OCCCC)c1.
What is the InChIKey of methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate?
The InChIKey is YWGFLBHMEZXPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-6-8-10-16-29-28(32)30(3)23-13-11-12-22(20-23)24-15-14-21(18-25(24)35-17-9-7-2)19-26(33-4)27(31)34-5/h11-15,18-20H,6-10,16-17H2,1-5H3,(H,29,32).
What are the key properties of methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate?
methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate has a molecular weight of 482.62 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate is sourced from PubChem (CID 90763161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).