ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate

C27H36N2O3 — CID 68964090

IUPACethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C(\CCC)C(=O)OCC)cc2)c1
InChIInChI=1S/C27H36N2O3/c1-5-8-9-18-28-27(31)29(4)25-13-10-12-23(20-25)22-16-14-21(15-17-22)19-24(11-6-2)26(30)32-7-3/h10,12-17,19-20H,5-9,11,18H2,1-4H3,(H,28,31)/b24-19+
InChIKeyDUWVWYFDWKXDSA-LYBHJNIJSA-N
MW436.60 g/mol
LogP6.44
Rot. Bonds11

About ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate

ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate (PubChem CID 68964090) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate
PubChem CID68964090
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Nameethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C(\CCC)C(=O)OCC)cc2)c1
InChIInChI=1S/C27H36N2O3/c1-5-8-9-18-28-27(31)29(4)25-13-10-12-23(20-25)22-16-14-21(15-17-22)19-24(11-6-2)26(30)32-7-3/h10,12-17,19-20H,5-9,11,18H2,1-4H3,(H,28,31)/b24-19+
InChIKeyDUWVWYFDWKXDSA-LYBHJNIJSA-N
XLogP6.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
CID 91185726
methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate
CID 91429920
(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68961394
(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68959382
ethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate
CID 68957414
(E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid
CID 68957109
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate
CID 159107043
(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
methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate
CID 90763161
1-methyl-1-(3-phenylphenyl)-3-propylurea
CID 141125806

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate?
The IUPAC name of ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate (CID 68964090) is ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate.
What is the SMILES notation for ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate?
The canonical SMILES for ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate is CCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C(\CCC)C(=O)OCC)cc2)c1.
What is the InChIKey of ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate?
The InChIKey is DUWVWYFDWKXDSA-LYBHJNIJSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-5-8-9-18-28-27(31)29(4)25-13-10-12-23(20-25)22-16-14-21(15-17-22)19-24(11-6-2)26(30)32-7-3/h10,12-17,19-20H,5-9,11,18H2,1-4H3,(H,28,31)/b24-19+.
What are the key properties of ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate?
ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate has a molecular weight of 436.60 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate is sourced from PubChem (CID 68964090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).