4-[(5-chloroquinolin-8-yl)oxymethyl]-N-(1,6-diamino-1-oxohexan-2-yl)benzamide

C23H25ClN4O3 — CID 3680467

IUPAC4-[(5-chloroquinolin-8-yl)oxymethyl]-N-(1,6-diamino-1-oxohexan-2-yl)benzamide
SMILESNCCCCC(NC(=O)c1ccc(COc2ccc(Cl)c3cccnc23)cc1)C(N)=O
InChIInChI=1S/C23H25ClN4O3/c24-18-10-11-20(21-17(18)4-3-13-27-21)31-14-15-6-8-16(9-7-15)23(30)28-19(22(26)29)5-1-2-12-25/h3-4,6-11,13,19H,1-2,5,12,14,25H2,(H2,26,29)(H,28,30)
InChIKeyNNSWLPKDDHLCHD-UHFFFAOYSA-N
MW440.93 g/mol
LogP3.18
Rot. Bonds10

About 4-[(5-chloroquinolin-8-yl)oxymethyl]-N-(1,6-diamino-1-oxohexan-2-yl)benzamide

4-[(5-chloroquinolin-8-yl)oxymethyl]-N-(1,6-diamino-1-oxohexan-2-yl)benzamide (PubChem CID 3680467) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is 4-[(5-chloroquinolin-8-yl)oxymethyl]-N-(1,6-diamino-1-oxohexan-2-yl)benzamide.

Molecular Properties

Compound Name4-[(5-chloroquinolin-8-yl)oxymethyl]-N-(1,6-diamino-1-oxohexan-2-yl)benzamide
PubChem CID3680467
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name4-[(5-chloroquinolin-8-yl)oxymethyl]-N-(1,6-diamino-1-oxohexan-2-yl)benzamide
SMILESNCCCCC(NC(=O)c1ccc(COc2ccc(Cl)c3cccnc23)cc1)C(N)=O
InChIInChI=1S/C23H25ClN4O3/c24-18-10-11-20(21-17(18)4-3-13-27-21)31-14-15-6-8-16(9-7-15)23(30)28-19(22(26)29)5-1-2-12-25/h3-4,6-11,13,19H,1-2,5,12,14,25H2,(H2,26,29)(H,28,30)
InChIKeyNNSWLPKDDHLCHD-UHFFFAOYSA-N
XLogP3.18
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-1-oxo-3-phenylpropan-2-yl)-4-(quinolin-8-yloxymethyl)benzamide
CID 5000225
5-(5-chloroquinolin-8-yl)oxypentan-1-amine
CID 54965610
2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]-3-methylpentanamide
CID 3865457
4-bromo-N'-[2-(5-chloroquinolin-8-yl)oxyacetyl]benzohydrazide
CID 78858732
6-amino-2-(6-quinolin-8-yloxyhexanoylamino)hexanamide
CID 3671565
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
N-[(2S)-1-[[(2S)-6-amino-1-[[(1R)-2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 127039757
N-[6-amino-1-[(4-chlorophenyl)methylamino]-1-oxohexan-2-yl]-4-phenylbenzamide
CID 118411664
(5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate
CID 4741373
N-butan-2-yl-2-(5-chloroquinolin-8-yl)oxyacetamide
CID 47104754
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(5-chloroquinolin-8-yl)oxyacetamide
CID 8716466
(2R)-2-[[2-(5-chloroquinolin-8-yl)oxyacetyl]amino]-4-methylpentanoic acid
CID 119363599

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloroquinolin-8-yl)oxymethyl]-N-(1,6-diamino-1-oxohexan-2-yl)benzamide?
The IUPAC name of 4-[(5-chloroquinolin-8-yl)oxymethyl]-N-(1,6-diamino-1-oxohexan-2-yl)benzamide (CID 3680467) is 4-[(5-chloroquinolin-8-yl)oxymethyl]-N-(1,6-diamino-1-oxohexan-2-yl)benzamide.
What is the SMILES notation for 4-[(5-chloroquinolin-8-yl)oxymethyl]-N-(1,6-diamino-1-oxohexan-2-yl)benzamide?
The canonical SMILES for 4-[(5-chloroquinolin-8-yl)oxymethyl]-N-(1,6-diamino-1-oxohexan-2-yl)benzamide is NCCCCC(NC(=O)c1ccc(COc2ccc(Cl)c3cccnc23)cc1)C(N)=O.
What is the InChIKey of 4-[(5-chloroquinolin-8-yl)oxymethyl]-N-(1,6-diamino-1-oxohexan-2-yl)benzamide?
The InChIKey is NNSWLPKDDHLCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c24-18-10-11-20(21-17(18)4-3-13-27-21)31-14-15-6-8-16(9-7-15)23(30)28-19(22(26)29)5-1-2-12-25/h3-4,6-11,13,19H,1-2,5,12,14,25H2,(H2,26,29)(H,28,30).
What are the key properties of 4-[(5-chloroquinolin-8-yl)oxymethyl]-N-(1,6-diamino-1-oxohexan-2-yl)benzamide?
4-[(5-chloroquinolin-8-yl)oxymethyl]-N-(1,6-diamino-1-oxohexan-2-yl)benzamide has a molecular weight of 440.93 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloroquinolin-8-yl)oxymethyl]-N-(1,6-diamino-1-oxohexan-2-yl)benzamide is sourced from PubChem (CID 3680467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).