N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide

C28H27ClN4O — CID 16555946

IUPACN-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
SMILESO=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1c2ccccc2c(Cl)c2ccccc12
InChIInChI=1S/C28H27ClN4O/c29-28-24-12-6-4-10-22(24)26(23-11-5-7-13-25(23)28)20-30-31-27(34)14-15-32-16-18-33(19-17-32)21-8-2-1-3-9-21/h1-13,20H,14-19H2,(H,31,34)/b30-20+
InChIKeyOWPSQSAAIXTHLW-TWKHWXDSSA-N
MW471.00 g/mol
LogP5.31
Rot. Bonds6

About N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide

N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide (PubChem CID 16555946) has the molecular formula C28H27ClN4O and a molecular weight of 471.00 g/mol. Its IUPAC name is N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
PubChem CID16555946
Molecular FormulaC28H27ClN4O
Molecular Weight471.00 g/mol
Exact Mass470.19
IUPAC NameN-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
SMILESO=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1c2ccccc2c(Cl)c2ccccc12
InChIInChI=1S/C28H27ClN4O/c29-28-24-12-6-4-10-22(24)26(23-11-5-7-13-25(23)28)20-30-31-27(34)14-15-32-16-18-33(19-17-32)21-8-2-1-3-9-21/h1-13,20H,14-19H2,(H,31,34)/b30-20+
InChIKeyOWPSQSAAIXTHLW-TWKHWXDSSA-N
XLogP5.31
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 55.31
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(benzylideneamino)-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692809
N-[(3-chlorophenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 2477195
N-[(4-fluorophenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692829
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 135852632
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 42991252
3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide
CID 146025202
N-(cyclohexylideneamino)-3-(4-phenylpiperazin-1-yl)propanamide
CID 7955784
3-(4-benzylpiperazin-1-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 136714219
3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide
CID 6021675
N-(2,4-dichlorophenyl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 109027205
N-[(4-methylphenyl)methyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 109019767
[(10-chloroanthracen-9-yl)methylideneamino]urea
CID 3282620

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide (CID 16555946) is N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide is O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1c2ccccc2c(Cl)c2ccccc12.
What is the InChIKey of N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The InChIKey is OWPSQSAAIXTHLW-TWKHWXDSSA-N. The full InChI is InChI=1S/C28H27ClN4O/c29-28-24-12-6-4-10-22(24)26(23-11-5-7-13-25(23)28)20-30-31-27(34)14-15-32-16-18-33(19-17-32)21-8-2-1-3-9-21/h1-13,20H,14-19H2,(H,31,34)/b30-20+.
What are the key properties of N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide has a molecular weight of 471.00 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide is sourced from PubChem (CID 16555946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).