2-(benzylamino)-N-[4-(quinolin-4-ylamino)butyl]benzamide

C27H28N4O — CID 162368751

IUPAC2-(benzylamino)-N-[4-(quinolin-4-ylamino)butyl]benzamide
SMILESO=C(NCCCCNc1ccnc2ccccc12)c1ccccc1NCc1ccccc1
InChIInChI=1S/C27H28N4O/c32-27(23-13-5-7-15-25(23)31-20-21-10-2-1-3-11-21)30-18-9-8-17-28-26-16-19-29-24-14-6-4-12-22(24)26/h1-7,10-16,19,31H,8-9,17-18,20H2,(H,28,29)(H,30,32)
InChIKeyVPQCBBWCIAOOMG-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.47
Rot. Bonds10

About 2-(benzylamino)-N-[4-(quinolin-4-ylamino)butyl]benzamide

2-(benzylamino)-N-[4-(quinolin-4-ylamino)butyl]benzamide (PubChem CID 162368751) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-(benzylamino)-N-[4-(quinolin-4-ylamino)butyl]benzamide.

Molecular Properties

Compound Name2-(benzylamino)-N-[4-(quinolin-4-ylamino)butyl]benzamide
PubChem CID162368751
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name2-(benzylamino)-N-[4-(quinolin-4-ylamino)butyl]benzamide
SMILESO=C(NCCCCNc1ccnc2ccccc12)c1ccccc1NCc1ccccc1
InChIInChI=1S/C27H28N4O/c32-27(23-13-5-7-15-25(23)31-20-21-10-2-1-3-11-21)30-18-9-8-17-28-26-16-19-29-24-14-6-4-12-22(24)26/h1-7,10-16,19,31H,8-9,17-18,20H2,(H,28,29)(H,30,32)
InChIKeyVPQCBBWCIAOOMG-UHFFFAOYSA-N
XLogP5.47
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.47
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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Related Compounds

2-(benzylamino)-N-butylbenzamide
CID 86102037
N-(3-phenylpropyl)-2-(pyridin-4-ylmethylamino)benzamide
CID 15462164
methyl 5-[[2-(benzylamino)benzoyl]amino]pentanoate
CID 75436256
N-(4-aminobutyl)-2-hexoxybenzamide;2-hexoxy-N-[4-(quinolin-4-ylamino)butyl]benzamide
CID 90319067
N-(5-chloropentyl)quinolin-4-amine
CID 107320544
N-(5-hydroxypentyl)quinoline-4-carboxamide
CID 107318423
methyl 6-(quinolin-4-ylamino)hexanoate
CID 62005474
N'-quinolin-4-ylpentane-1,5-diamine
CID 107323516
N-(3-iodopropyl)quinoline-4-carboxamide
CID 114504474
N-[[3-(chloromethyl)phenyl]methyl]quinolin-4-amine
CID 65028486
N-[(3-chlorophenyl)methyl]quinolin-4-amine
CID 62538449
N-[[2-[(quinolin-4-ylamino)methyl]phenyl]methyl]quinolin-4-amine
CID 67723222

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-[4-(quinolin-4-ylamino)butyl]benzamide?
The IUPAC name of 2-(benzylamino)-N-[4-(quinolin-4-ylamino)butyl]benzamide (CID 162368751) is 2-(benzylamino)-N-[4-(quinolin-4-ylamino)butyl]benzamide.
What is the SMILES notation for 2-(benzylamino)-N-[4-(quinolin-4-ylamino)butyl]benzamide?
The canonical SMILES for 2-(benzylamino)-N-[4-(quinolin-4-ylamino)butyl]benzamide is O=C(NCCCCNc1ccnc2ccccc12)c1ccccc1NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-N-[4-(quinolin-4-ylamino)butyl]benzamide?
The InChIKey is VPQCBBWCIAOOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c32-27(23-13-5-7-15-25(23)31-20-21-10-2-1-3-11-21)30-18-9-8-17-28-26-16-19-29-24-14-6-4-12-22(24)26/h1-7,10-16,19,31H,8-9,17-18,20H2,(H,28,29)(H,30,32).
What are the key properties of 2-(benzylamino)-N-[4-(quinolin-4-ylamino)butyl]benzamide?
2-(benzylamino)-N-[4-(quinolin-4-ylamino)butyl]benzamide has a molecular weight of 424.55 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-[4-(quinolin-4-ylamino)butyl]benzamide is sourced from PubChem (CID 162368751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).