(E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide

C29H39N3O — CID 18889083

IUPAC(E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide
SMILESCCCCCCCCCCCn1c(CCNC(=O)/C=C/c2ccccc2)nc2ccccc21
InChIInChI=1S/C29H39N3O/c1-2-3-4-5-6-7-8-9-15-24-32-27-19-14-13-18-26(27)31-28(32)22-23-30-29(33)21-20-25-16-11-10-12-17-25/h10-14,16-21H,2-9,15,22-24H2,1H3,(H,30,33)/b21-20+
InChIKeyTWHKSGYKKOILOH-QZQOTICOSA-N
MW445.65 g/mol
LogP6.94
Rot. Bonds15

About (E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide

(E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide (PubChem CID 18889083) has the molecular formula C29H39N3O and a molecular weight of 445.65 g/mol. Its IUPAC name is (E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide
PubChem CID18889083
Molecular FormulaC29H39N3O
Molecular Weight445.65 g/mol
Exact Mass445.31
IUPAC Name(E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide
SMILESCCCCCCCCCCCn1c(CCNC(=O)/C=C/c2ccccc2)nc2ccccc21
InChIInChI=1S/C29H39N3O/c1-2-3-4-5-6-7-8-9-15-24-32-27-19-14-13-18-26(27)31-28(32)22-23-30-29(33)21-20-25-16-11-10-12-17-25/h10-14,16-21H,2-9,15,22-24H2,1H3,(H,30,33)/b21-20+
InChIKeyTWHKSGYKKOILOH-QZQOTICOSA-N
XLogP6.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 56.94
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

(E)-N-[2-(1-butylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 18888803
(E)-N-[2-[1-(3-methylbutyl)benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18888810
N-[2-(1-dodecylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980217
N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980216
(E)-N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18889339
(E)-N-[2-(1-benzylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 18888843
(E)-N-[2-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18889333
(E)-N-[3-[1-(3-methylbutyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18889027
N-[2-(1-butylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980207
N-[2-(1-undecylbenzimidazol-2-yl)ethyl]benzamide
CID 16975728
(E)-N-[2-[1-[4-(2-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18889329
(E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16978402

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide (CID 18889083) is (E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide is CCCCCCCCCCCn1c(CCNC(=O)/C=C/c2ccccc2)nc2ccccc21.
What is the InChIKey of (E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide?
The InChIKey is TWHKSGYKKOILOH-QZQOTICOSA-N. The full InChI is InChI=1S/C29H39N3O/c1-2-3-4-5-6-7-8-9-15-24-32-27-19-14-13-18-26(27)31-28(32)22-23-30-29(33)21-20-25-16-11-10-12-17-25/h10-14,16-21H,2-9,15,22-24H2,1H3,(H,30,33)/b21-20+.
What are the key properties of (E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide?
(E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide has a molecular weight of 445.65 g/mol, XLogP of 6.94, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 18889083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).