N-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide

C19H21N5O2 — CID 135730875

IUPACN-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(O)c(/C(C)=N/Nc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C19H21N5O2/c1-3-6-18(26)20-13-9-10-17(25)14(11-13)12(2)23-24-19-21-15-7-4-5-8-16(15)22-19/h4-5,7-11,25H,3,6H2,1-2H3,(H,20,26)(H2,21,22,24)/b23-12+
InChIKeyYUAOOAVDEYTMEW-FSJBWODESA-N
MW351.41 g/mol
LogP3.84
Rot. Bonds6

About N-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide

N-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide (PubChem CID 135730875) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide.

Molecular Properties

Compound NameN-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide
PubChem CID135730875
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC NameN-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(O)c(/C(C)=N/Nc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C19H21N5O2/c1-3-6-18(26)20-13-9-10-17(25)14(11-13)12(2)23-24-19-21-15-7-4-5-8-16(15)22-19/h4-5,7-11,25H,3,6H2,1-2H3,(H,20,26)(H2,21,22,24)/b23-12+
InChIKeyYUAOOAVDEYTMEW-FSJBWODESA-N
XLogP3.84
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135730809
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135771135
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-fluorobenzamide
CID 135824450
N-(1H-benzimidazol-2-yl)undecanamide
CID 5093764
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide
CID 135811520
N-phenazin-2-ylbutanamide
CID 73349412
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide
CID 135749482
2-acetamido-N-(1H-benzimidazol-2-yl)acetamide
CID 60652558
N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide
CID 135731077
N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-1H-benzimidazol-2-amine
CID 7912538
N-[1-[1-(difluoromethoxy)naphthalen-2-yl]ethylideneamino]-1H-benzimidazol-2-amine
CID 4051864
N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide
CID 101392453

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide?
The IUPAC name of N-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide (CID 135730875) is N-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide.
What is the SMILES notation for N-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide?
The canonical SMILES for N-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide is CCCC(=O)Nc1ccc(O)c(/C(C)=N/Nc2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide?
The InChIKey is YUAOOAVDEYTMEW-FSJBWODESA-N. The full InChI is InChI=1S/C19H21N5O2/c1-3-6-18(26)20-13-9-10-17(25)14(11-13)12(2)23-24-19-21-15-7-4-5-8-16(15)22-19/h4-5,7-11,25H,3,6H2,1-2H3,(H,20,26)(H2,21,22,24)/b23-12+.
What are the key properties of N-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide?
N-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide has a molecular weight of 351.41 g/mol, XLogP of 3.84, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide is sourced from PubChem (CID 135730875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).