(Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

C18H14ClN5O — CID 108823736

IUPAC(Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C18H14ClN5O/c1-11-14(19)3-2-4-15(11)24-18(25)12(8-20)9-21-13-5-6-16-17(7-13)23-10-22-16/h2-7,9-10,21H,1H3,(H,22,23)(H,24,25)/b12-9-
InChIKeyCABLKKSJRFWXAI-XFXZXTDPSA-N
MW351.80 g/mol
LogP3.98
Rot. Bonds4

About (Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

(Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 108823736) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is (Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
PubChem CID108823736
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC Name(Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C\Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C18H14ClN5O/c1-11-14(19)3-2-4-15(11)24-18(25)12(8-20)9-21-13-5-6-16-17(7-13)23-10-22-16/h2-7,9-10,21H,1H3,(H,22,23)(H,24,25)/b12-9-
InChIKeyCABLKKSJRFWXAI-XFXZXTDPSA-N
XLogP3.98
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 53.98
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-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843034
(Z)-N-(4-amino-3-chlorophenyl)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enamide
CID 108859662
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108823783
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850863
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide
CID 108823607
(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823616
(Z)-2-cyano-3-(3,4-dichloroanilino)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857354
methyl (E)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoate
CID 14245676
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(pyridin-3-ylamino)prop-2-enamide
CID 108823702
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-propylprop-2-enamide
CID 108820379
2-[[(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845641
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108823544

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (CID 108823736) is (Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\Nc1ccc2nc[nH]c2c1.
What is the InChIKey of (Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is CABLKKSJRFWXAI-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H14ClN5O/c1-11-14(19)3-2-4-15(11)24-18(25)12(8-20)9-21-13-5-6-16-17(7-13)23-10-22-16/h2-7,9-10,21H,1H3,(H,22,23)(H,24,25)/b12-9-.
What are the key properties of (Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
(Z)-3-(3H-benzimidazol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 351.80 g/mol, XLogP of 3.98, 4 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)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108823736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).