N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

C24H29N3O3 — CID 3507020

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
SMILESCCCCCOc1ccc(C=CC(=O)NCCc2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C24H29N3O3/c1-3-4-7-16-30-21-12-10-18(17-22(21)29-2)11-13-24(28)25-15-14-23-26-19-8-5-6-9-20(19)27-23/h5-6,8-13,17H,3-4,7,14-16H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyZSCFROUBSMKYPQ-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.51
Rot. Bonds11

About N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (PubChem CID 3507020) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
PubChem CID3507020
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
SMILESCCCCCOc1ccc(C=CC(=O)NCCc2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C24H29N3O3/c1-3-4-7-16-30-21-12-10-18(17-22(21)29-2)11-13-24(28)25-15-14-23-26-19-8-5-6-9-20(19)27-23/h5-6,8-13,17H,3-4,7,14-16H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyZSCFROUBSMKYPQ-UHFFFAOYSA-N
XLogP4.51
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1083517
(E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 30359509
(E)-3-(4-butoxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 52892563
N-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 78769846
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534546
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
3-(4-methoxy-3-pentoxyphenyl)-N-[2-(4-pentoxyphenyl)ethyl]prop-2-enamide
CID 54554970
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (CID 3507020) is N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is CCCCCOc1ccc(C=CC(=O)NCCc2nc3ccccc3[nH]2)cc1OC.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The InChIKey is ZSCFROUBSMKYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-3-4-7-16-30-21-12-10-18(17-22(21)29-2)11-13-24(28)25-15-14-23-26-19-8-5-6-9-20(19)27-23/h5-6,8-13,17H,3-4,7,14-16H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide has a molecular weight of 407.51 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3507020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).