(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide

C14H15N5O — CID 108820379

IUPAC(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C14H15N5O/c1-2-5-16-14(20)10(7-15)8-17-11-3-4-12-13(6-11)19-9-18-12/h3-4,6,8-9,17H,2,5H2,1H3,(H,16,20)(H,18,19)/b10-8-
InChIKeyHMWGSFXAOZUONI-NTMALXAHSA-N
MW269.31 g/mol
LogP1.91
Rot. Bonds5

About (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide

(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide (PubChem CID 108820379) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide
PubChem CID108820379
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C14H15N5O/c1-2-5-16-14(20)10(7-15)8-17-11-3-4-12-13(6-11)19-9-18-12/h3-4,6,8-9,17H,2,5H2,1H3,(H,16,20)(H,18,19)/b10-8-
InChIKeyHMWGSFXAOZUONI-NTMALXAHSA-N
XLogP1.91
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864075
methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate
CID 14245676
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850863
2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845641
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-propylprop-2-enamide
CID 108820292
(Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide
CID 108859662
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843034
(Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823736
2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile
CID 14245677
(E)-3-(3H-benzimidazol-5-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 178189817
(Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide
CID 108820406
(Z)-N-butyl-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108833646

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide?
The IUPAC name of (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide (CID 108820379) is (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide.
What is the SMILES notation for (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide?
The canonical SMILES for (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C\Nc1ccc2nc[nH]c2c1.
What is the InChIKey of (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide?
The InChIKey is HMWGSFXAOZUONI-NTMALXAHSA-N. The full InChI is InChI=1S/C14H15N5O/c1-2-5-16-14(20)10(7-15)8-17-11-3-4-12-13(6-11)19-9-18-12/h3-4,6,8-9,17H,2,5H2,1H3,(H,16,20)(H,18,19)/b10-8-.
What are the key properties of (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide?
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide has a molecular weight of 269.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide is sourced from PubChem (CID 108820379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).