(E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C18H21N5O — CID 134042447

IUPAC(E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C18H21N5O/c1-12-14(13(2)23(3)22-12)8-9-18(24)19-11-10-17-20-15-6-4-5-7-16(15)21-17/h4-9H,10-11H2,1-3H3,(H,19,24)(H,20,21)/b9-8+
InChIKeyZZRSHJWNZGJYAR-CMDGGOBGSA-N
MW323.40 g/mol
LogP2.29
Rot. Bonds5

About (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

(E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 134042447) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID134042447
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name(E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C18H21N5O/c1-12-14(13(2)23(3)22-12)8-9-18(24)19-11-10-17-20-15-6-4-5-7-16(15)21-17/h4-9H,10-11H2,1-3H3,(H,19,24)(H,20,21)/b9-8+
InChIKeyZZRSHJWNZGJYAR-CMDGGOBGSA-N
XLogP2.29
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dimethylpyrazole-3-carboxamide
CID 52693788
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 38284059
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1083517
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-methylurea
CID 78917153
N-(1H-benzimidazol-2-ylmethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 78769816
(E)-N-[(2-chlorophenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26692075
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethylurea
CID 43224751
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide
CID 110460612
N-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 21008897
2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
CID 43354360
(E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 106385586

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 134042447) is (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1/C=C/C(=O)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is ZZRSHJWNZGJYAR-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H21N5O/c1-12-14(13(2)23(3)22-12)8-9-18(24)19-11-10-17-20-15-6-4-5-7-16(15)21-17/h4-9H,10-11H2,1-3H3,(H,19,24)(H,20,21)/b9-8+.
What are the key properties of (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 323.40 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 134042447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).