3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide

C41H39N5O — CID 146025202

IUPAC3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide
SMILESO=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12
InChIInChI=1S/C41H39N5O/c47-39(25-26-44-27-29-45(30-28-44)40(32-15-5-1-6-16-32)33-17-7-2-8-18-33)43-42-31-37-36-23-13-14-24-38(36)46(35-21-11-4-12-22-35)41(37)34-19-9-3-10-20-34/h1-24,31,40H,25-30H2,(H,43,47)/b42-31+
InChIKeyIHZCTNKBOMHWCE-FEMONOMJSA-N
MW617.80 g/mol
LogP7.54
Rot. Bonds10

About 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide

3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide (PubChem CID 146025202) has the molecular formula C41H39N5O and a molecular weight of 617.80 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide
PubChem CID146025202
Molecular FormulaC41H39N5O
Molecular Weight617.80 g/mol
Exact Mass617.32
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide
SMILESO=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12
InChIInChI=1S/C41H39N5O/c47-39(25-26-44-27-29-45(30-28-44)40(32-15-5-1-6-16-32)33-17-7-2-8-18-33)43-42-31-37-36-23-13-14-24-38(36)46(35-21-11-4-12-22-35)41(37)34-19-9-3-10-20-34/h1-24,31,40H,25-30H2,(H,43,47)/b42-31+
InChIKeyIHZCTNKBOMHWCE-FEMONOMJSA-N
XLogP7.54
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide
CID 6021675
N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 146021708
3-(4-benzhydrylpiperazin-1-yl)-N-(furan-2-ylmethylideneamino)propanamide
CID 3393441
3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propanamide
CID 146025204
3-(4-benzhydrylpiperazin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 3393438
3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
CID 135909189
N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 16555946
2-(4-tert-butylphenoxy)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]acetamide
CID 6901775
N-[(1,2-diphenylindol-3-yl)methylideneamino]benzenesulfonamide
CID 3485439
N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]-1H-indole-3-carboxamide
CID 6902143
N-(benzylideneamino)-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692809
3-(4-benzhydrylpiperazin-1-yl)-N-propan-2-ylpropanamide
CID 33177312

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide (CID 146025202) is 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide is O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide?
The InChIKey is IHZCTNKBOMHWCE-FEMONOMJSA-N. The full InChI is InChI=1S/C41H39N5O/c47-39(25-26-44-27-29-45(30-28-44)40(32-15-5-1-6-16-32)33-17-7-2-8-18-33)43-42-31-37-36-23-13-14-24-38(36)46(35-21-11-4-12-22-35)41(37)34-19-9-3-10-20-34/h1-24,31,40H,25-30H2,(H,43,47)/b42-31+.
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide?
3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide has a molecular weight of 617.80 g/mol, XLogP of 7.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide is sourced from PubChem (CID 146025202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).