N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(naphthalen-1-ylamino)benzamide

C29H25ClN4O — CID 44544028

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(naphthalen-1-ylamino)benzamide
SMILESO=C(NCCCNc1ccnc2cc(Cl)ccc12)c1ccccc1Nc1cccc2ccccc12
InChIInChI=1S/C29H25ClN4O/c30-21-13-14-23-25(15-18-32-28(23)19-21)31-16-6-17-33-29(35)24-10-3-4-11-27(24)34-26-12-5-8-20-7-1-2-9-22(20)26/h1-5,7-15,18-19,34H,6,16-17H2,(H,31,32)(H,33,35)
InChIKeyKRYGITSWWLJPSK-UHFFFAOYSA-N
MW481.00 g/mol
LogP7.02
Rot. Bonds8

About N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(naphthalen-1-ylamino)benzamide

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(naphthalen-1-ylamino)benzamide (PubChem CID 44544028) has the molecular formula C29H25ClN4O and a molecular weight of 481.00 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(naphthalen-1-ylamino)benzamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(naphthalen-1-ylamino)benzamide
PubChem CID44544028
Molecular FormulaC29H25ClN4O
Molecular Weight481.00 g/mol
Exact Mass480.17
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(naphthalen-1-ylamino)benzamide
SMILESO=C(NCCCNc1ccnc2cc(Cl)ccc12)c1ccccc1Nc1cccc2ccccc12
InChIInChI=1S/C29H25ClN4O/c30-21-13-14-23-25(15-18-32-28(23)19-21)31-16-6-17-33-29(35)24-10-3-4-11-27(24)34-26-12-5-8-20-7-1-2-9-22(20)26/h1-5,7-15,18-19,34H,6,16-17H2,(H,31,32)(H,33,35)
InChIKeyKRYGITSWWLJPSK-UHFFFAOYSA-N
XLogP7.02
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.00
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(naphthalen-1-ylamino)benzamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(naphthalen-1-ylamino)benzamide (CID 44544028) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(naphthalen-1-ylamino)benzamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(naphthalen-1-ylamino)benzamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(naphthalen-1-ylamino)benzamide is O=C(NCCCNc1ccnc2cc(Cl)ccc12)c1ccccc1Nc1cccc2ccccc12.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(naphthalen-1-ylamino)benzamide?
The InChIKey is KRYGITSWWLJPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O/c30-21-13-14-23-25(15-18-32-28(23)19-21)31-16-6-17-33-29(35)24-10-3-4-11-27(24)34-26-12-5-8-20-7-1-2-9-22(20)26/h1-5,7-15,18-19,34H,6,16-17H2,(H,31,32)(H,33,35).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(naphthalen-1-ylamino)benzamide?
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(naphthalen-1-ylamino)benzamide has a molecular weight of 481.00 g/mol, XLogP of 7.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-(naphthalen-1-ylamino)benzamide is sourced from PubChem (CID 44544028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).