(2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide

C20H22N4O2 — CID 136887190

IUPAC(2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide
SMILESCC[C@@H](Nc1ccc(OC)cc1)C(=O)N/N=C\c1c[nH]c2ccccc12
InChIInChI=1S/C20H22N4O2/c1-3-18(23-15-8-10-16(26-2)11-9-15)20(25)24-22-13-14-12-21-19-7-5-4-6-17(14)19/h4-13,18,21,23H,3H2,1-2H3,(H,24,25)/b22-13-/t18-/m1/s1
InChIKeyOBAQDQGGGZOZQH-QLTNSANVSA-N
MW350.42 g/mol
LogP3.52
Rot. Bonds7

About (2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide

(2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide (PubChem CID 136887190) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide
PubChem CID136887190
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide
SMILESCC[C@@H](Nc1ccc(OC)cc1)C(=O)N/N=C\c1c[nH]c2ccccc12
InChIInChI=1S/C20H22N4O2/c1-3-18(23-15-8-10-16(26-2)11-9-15)20(25)24-22-13-14-12-21-19-7-5-4-6-17(14)19/h4-13,18,21,23H,3H2,1-2H3,(H,24,25)/b22-13-/t18-/m1/s1
InChIKeyOBAQDQGGGZOZQH-QLTNSANVSA-N
XLogP3.52
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-(1H-indol-3-ylmethylideneamino)-2-(4-methoxyanilino)butanamide
CID 4167340
(2S)-2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]butanamide
CID 135689021
(2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide
CID 840598
(2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide
CID 135764507
(2S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 136858114
N-(1H-indol-3-ylmethylideneamino)-3,5-dimethoxybenzamide
CID 966844
1-[(E)-1H-indol-3-ylmethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 135784743
(2S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(naphthalen-1-ylamino)propanamide
CID 136720604
(2S)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)butanamide
CID 135688422
N-[(E)-1H-indol-3-ylmethylideneamino]-3-methoxybenzamide
CID 135458765
2-(4-tert-butylphenoxy)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135805050
(2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide
CID 6989360

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide?
The IUPAC name of (2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide (CID 136887190) is (2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide.
What is the SMILES notation for (2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide?
The canonical SMILES for (2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide is CC[C@@H](Nc1ccc(OC)cc1)C(=O)N/N=C\c1c[nH]c2ccccc12.
What is the InChIKey of (2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide?
The InChIKey is OBAQDQGGGZOZQH-QLTNSANVSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-3-18(23-15-8-10-16(26-2)11-9-15)20(25)24-22-13-14-12-21-19-7-5-4-6-17(14)19/h4-13,18,21,23H,3H2,1-2H3,(H,24,25)/b22-13-/t18-/m1/s1.
What are the key properties of (2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide?
(2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide has a molecular weight of 350.42 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide is sourced from PubChem (CID 136887190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).