6-anilino-3-butyl-1H-benzimidazol-2-one;3-methyl-N-[(Z)-prop-1-enyl]but-3-en-1-amine

C25H34N4O — CID 142873687

IUPAC6-anilino-3-butyl-1H-benzimidazol-2-one;3-methyl-N-[(Z)-prop-1-enyl]but-3-en-1-amine
SMILESC=C(C)CCN/C=C\C.CCCCn1c(=O)[nH]c2cc(Nc3ccccc3)ccc21
InChIInChI=1S/C17H19N3O.C8H15N/c1-2-3-11-20-16-10-9-14(12-15(16)19-17(20)21)18-13-7-5-4-6-8-13;1-4-6-9-7-5-8(2)3/h4-10,12,18H,2-3,11H2,1H3,(H,19,21);4,6,9H,2,5,7H2,1,3H3/b;6-4-
InChIKeyYUZNREMQTVUABS-QQLTZMNSSA-N
MW406.57 g/mol
LogP5.95
Rot. Bonds9

About 6-anilino-3-butyl-1H-benzimidazol-2-one;3-methyl-N-[(Z)-prop-1-enyl]but-3-en-1-amine

6-anilino-3-butyl-1H-benzimidazol-2-one;3-methyl-N-[(Z)-prop-1-enyl]but-3-en-1-amine (PubChem CID 142873687) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 6-anilino-3-butyl-1H-benzimidazol-2-one;3-methyl-N-[(Z)-prop-1-enyl]but-3-en-1-amine.

Molecular Properties

Compound Name6-anilino-3-butyl-1H-benzimidazol-2-one;3-methyl-N-[(Z)-prop-1-enyl]but-3-en-1-amine
PubChem CID142873687
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name6-anilino-3-butyl-1H-benzimidazol-2-one;3-methyl-N-[(Z)-prop-1-enyl]but-3-en-1-amine
SMILESC=C(C)CCN/C=C\C.CCCCn1c(=O)[nH]c2cc(Nc3ccccc3)ccc21
InChIInChI=1S/C17H19N3O.C8H15N/c1-2-3-11-20-16-10-9-14(12-15(16)19-17(20)21)18-13-7-5-4-6-8-13;1-4-6-9-7-5-8(2)3/h4-10,12,18H,2-3,11H2,1H3,(H,19,21);4,6,9H,2,5,7H2,1,3H3/b;6-4-
InChIKeyYUZNREMQTVUABS-QQLTZMNSSA-N
XLogP5.95
TPSA61.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-anilino-3-butyl-1H-benzimidazol-2-one;3-methyl-N-[(Z)-prop-1-enyl]but-3-en-1-amine?
The IUPAC name of 6-anilino-3-butyl-1H-benzimidazol-2-one;3-methyl-N-[(Z)-prop-1-enyl]but-3-en-1-amine (CID 142873687) is 6-anilino-3-butyl-1H-benzimidazol-2-one;3-methyl-N-[(Z)-prop-1-enyl]but-3-en-1-amine.
What is the SMILES notation for 6-anilino-3-butyl-1H-benzimidazol-2-one;3-methyl-N-[(Z)-prop-1-enyl]but-3-en-1-amine?
The canonical SMILES for 6-anilino-3-butyl-1H-benzimidazol-2-one;3-methyl-N-[(Z)-prop-1-enyl]but-3-en-1-amine is C=C(C)CCN/C=C\C.CCCCn1c(=O)[nH]c2cc(Nc3ccccc3)ccc21.
What is the InChIKey of 6-anilino-3-butyl-1H-benzimidazol-2-one;3-methyl-N-[(Z)-prop-1-enyl]but-3-en-1-amine?
The InChIKey is YUZNREMQTVUABS-QQLTZMNSSA-N. The full InChI is InChI=1S/C17H19N3O.C8H15N/c1-2-3-11-20-16-10-9-14(12-15(16)19-17(20)21)18-13-7-5-4-6-8-13;1-4-6-9-7-5-8(2)3/h4-10,12,18H,2-3,11H2,1H3,(H,19,21);4,6,9H,2,5,7H2,1,3H3/b;6-4-.
What are the key properties of 6-anilino-3-butyl-1H-benzimidazol-2-one;3-methyl-N-[(Z)-prop-1-enyl]but-3-en-1-amine?
6-anilino-3-butyl-1H-benzimidazol-2-one;3-methyl-N-[(Z)-prop-1-enyl]but-3-en-1-amine has a molecular weight of 406.57 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-3-butyl-1H-benzimidazol-2-one;3-methyl-N-[(Z)-prop-1-enyl]but-3-en-1-amine is sourced from PubChem (CID 142873687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).