N-(2-aminophenyl)-6-[(2-xanthen-9-ylideneacetyl)amino]hexanamide

C27H27N3O3 — CID 53354005

IUPACN-(2-aminophenyl)-6-[(2-xanthen-9-ylideneacetyl)amino]hexanamide
SMILESNc1ccccc1NC(=O)CCCCCNC(=O)C=C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C27H27N3O3/c28-22-12-5-6-13-23(22)30-26(31)16-2-1-9-17-29-27(32)18-21-19-10-3-7-14-24(19)33-25-15-8-4-11-20(21)25/h3-8,10-15,18H,1-2,9,16-17,28H2,(H,29,32)(H,30,31)
InChIKeyFPMQSLMXYPLHPD-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.12
Rot. Bonds8

About N-(2-aminophenyl)-6-[(2-xanthen-9-ylideneacetyl)amino]hexanamide

N-(2-aminophenyl)-6-[(2-xanthen-9-ylideneacetyl)amino]hexanamide (PubChem CID 53354005) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[(2-xanthen-9-ylideneacetyl)amino]hexanamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-[(2-xanthen-9-ylideneacetyl)amino]hexanamide
PubChem CID53354005
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-(2-aminophenyl)-6-[(2-xanthen-9-ylideneacetyl)amino]hexanamide
SMILESNc1ccccc1NC(=O)CCCCCNC(=O)C=C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C27H27N3O3/c28-22-12-5-6-13-23(22)30-26(31)16-2-1-9-17-29-27(32)18-21-19-10-3-7-14-24(19)33-25-15-8-4-11-20(21)25/h3-8,10-15,18H,1-2,9,16-17,28H2,(H,29,32)(H,30,31)
InChIKeyFPMQSLMXYPLHPD-UHFFFAOYSA-N
XLogP5.12
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2-aminoanilino)-5-oxopentyl]benzamide
CID 155547009
N-[6-(2-aminoanilino)-6-oxohexyl]-1H-pyrrole-2-carboxamide
CID 45137576
N-(2-aminophenyl)octadecanamide
CID 68839220
N-(2-aminophenyl)-7-oxoheptanamide
CID 143955349
N-(2-aminophenyl)-7-oxo-7-phenylheptanamide
CID 155558642
N-[6-(2-aminoanilino)-6-oxohexyl]-4-ethynylbenzamide
CID 137464662
N-[4-(2-aminoanilino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 119422393
N-(2-aminophenyl)-5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 58982081
6-[(2-aminophenyl)carbamoylamino]hexanoic acid
CID 61404398
N-[6-(2-aminoanilino)-6-oxohexyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 45137892
N-(2-aminophenyl)-5-methoxypentanamide
CID 119422437
N-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide
CID 45256999

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-[(2-xanthen-9-ylideneacetyl)amino]hexanamide?
The IUPAC name of N-(2-aminophenyl)-6-[(2-xanthen-9-ylideneacetyl)amino]hexanamide (CID 53354005) is N-(2-aminophenyl)-6-[(2-xanthen-9-ylideneacetyl)amino]hexanamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[(2-xanthen-9-ylideneacetyl)amino]hexanamide?
The canonical SMILES for N-(2-aminophenyl)-6-[(2-xanthen-9-ylideneacetyl)amino]hexanamide is Nc1ccccc1NC(=O)CCCCCNC(=O)C=C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-(2-aminophenyl)-6-[(2-xanthen-9-ylideneacetyl)amino]hexanamide?
The InChIKey is FPMQSLMXYPLHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c28-22-12-5-6-13-23(22)30-26(31)16-2-1-9-17-29-27(32)18-21-19-10-3-7-14-24(19)33-25-15-8-4-11-20(21)25/h3-8,10-15,18H,1-2,9,16-17,28H2,(H,29,32)(H,30,31).
What are the key properties of N-(2-aminophenyl)-6-[(2-xanthen-9-ylideneacetyl)amino]hexanamide?
N-(2-aminophenyl)-6-[(2-xanthen-9-ylideneacetyl)amino]hexanamide has a molecular weight of 441.53 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-[(2-xanthen-9-ylideneacetyl)amino]hexanamide is sourced from PubChem (CID 53354005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).