N-[(Z)-[(2S)-2-methyl-2H-chromen-3-yl]methylideneamino]-1H-benzimidazol-2-amine

C18H16N4O — CID 40537515

IUPACN-[(Z)-[(2S)-2-methyl-2H-chromen-3-yl]methylideneamino]-1H-benzimidazol-2-amine
SMILESC[C@@H]1Oc2ccccc2C=C1/C=N\Nc1nc2ccccc2[nH]1
InChIInChI=1S/C18H16N4O/c1-12-14(10-13-6-2-5-9-17(13)23-12)11-19-22-18-20-15-7-3-4-8-16(15)21-18/h2-12H,1H3,(H2,20,21,22)/b19-11-/t12-/m0/s1
InChIKeyCAITZHLBKUSYMH-XHEYCZLTSA-N
MW304.35 g/mol
LogP3.83
Rot. Bonds3

About N-[(Z)-[(2S)-2-methyl-2H-chromen-3-yl]methylideneamino]-1H-benzimidazol-2-amine

N-[(Z)-[(2S)-2-methyl-2H-chromen-3-yl]methylideneamino]-1H-benzimidazol-2-amine (PubChem CID 40537515) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is N-[(Z)-[(2S)-2-methyl-2H-chromen-3-yl]methylideneamino]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-[(2S)-2-methyl-2H-chromen-3-yl]methylideneamino]-1H-benzimidazol-2-amine
PubChem CID40537515
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC NameN-[(Z)-[(2S)-2-methyl-2H-chromen-3-yl]methylideneamino]-1H-benzimidazol-2-amine
SMILESC[C@@H]1Oc2ccccc2C=C1/C=N\Nc1nc2ccccc2[nH]1
InChIInChI=1S/C18H16N4O/c1-12-14(10-13-6-2-5-9-17(13)23-12)11-19-22-18-20-15-7-3-4-8-16(15)21-18/h2-12H,1H3,(H2,20,21,22)/b19-11-/t12-/m0/s1
InChIKeyCAITZHLBKUSYMH-XHEYCZLTSA-N
XLogP3.83
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(2S)-2-methyl-2H-chromen-3-yl]methylideneamino]-1H-benzimidazol-2-amine?
The IUPAC name of N-[(Z)-[(2S)-2-methyl-2H-chromen-3-yl]methylideneamino]-1H-benzimidazol-2-amine (CID 40537515) is N-[(Z)-[(2S)-2-methyl-2H-chromen-3-yl]methylideneamino]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(Z)-[(2S)-2-methyl-2H-chromen-3-yl]methylideneamino]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(Z)-[(2S)-2-methyl-2H-chromen-3-yl]methylideneamino]-1H-benzimidazol-2-amine is C[C@@H]1Oc2ccccc2C=C1/C=N\Nc1nc2ccccc2[nH]1.
What is the InChIKey of N-[(Z)-[(2S)-2-methyl-2H-chromen-3-yl]methylideneamino]-1H-benzimidazol-2-amine?
The InChIKey is CAITZHLBKUSYMH-XHEYCZLTSA-N. The full InChI is InChI=1S/C18H16N4O/c1-12-14(10-13-6-2-5-9-17(13)23-12)11-19-22-18-20-15-7-3-4-8-16(15)21-18/h2-12H,1H3,(H2,20,21,22)/b19-11-/t12-/m0/s1.
What are the key properties of N-[(Z)-[(2S)-2-methyl-2H-chromen-3-yl]methylideneamino]-1H-benzimidazol-2-amine?
N-[(Z)-[(2S)-2-methyl-2H-chromen-3-yl]methylideneamino]-1H-benzimidazol-2-amine has a molecular weight of 304.35 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(2S)-2-methyl-2H-chromen-3-yl]methylideneamino]-1H-benzimidazol-2-amine is sourced from PubChem (CID 40537515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).