4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid

C28H29N5O4 — CID 140638634

IUPAC4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESCN(C)CCCOc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(=O)O)cccc34)c2)cc1
InChIInChI=1S/C28H29N5O4/c1-33(2)14-5-15-37-22-12-10-20(11-13-22)27(34)32-21-7-3-6-19(16-21)17-29-26-23-8-4-9-24(28(35)36)25(23)30-18-31-26/h3-4,6-13,16,18H,5,14-15,17H2,1-2H3,(H,32,34)(H,35,36)(H,29,30,31)
InChIKeyKENVDDZVOKMHDQ-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.52
Rot. Bonds11

About 4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid

4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid (PubChem CID 140638634) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
PubChem CID140638634
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESCN(C)CCCOc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(=O)O)cccc34)c2)cc1
InChIInChI=1S/C28H29N5O4/c1-33(2)14-5-15-37-22-12-10-20(11-13-22)27(34)32-21-7-3-6-19(16-21)17-29-26-23-8-4-9-24(28(35)36)25(23)30-18-31-26/h3-4,6-13,16,18H,5,14-15,17H2,1-2H3,(H,32,34)(H,35,36)(H,29,30,31)
InChIKeyKENVDDZVOKMHDQ-UHFFFAOYSA-N
XLogP4.52
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638542
4-[[3-[[2-(2-hydroxyethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638548
4-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638692
4-[[3-[[3-(3-methoxypropoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763383
4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66762042
4-[[3-[[2-(2-methoxyethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763633
4-[[3-[[4-(1H-imidazol-2-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763542
4-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763033
tert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate
CID 66762340
4-[[3-(2-methoxyethoxy)phenyl]methylamino]quinazoline-8-carboxamide
CID 66763206
4-[[3-(pyridin-2-ylamino)phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140576324
4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide
CID 66763555

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid (CID 140638634) is 4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid is CN(C)CCCOc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(=O)O)cccc34)c2)cc1.
What is the InChIKey of 4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The InChIKey is KENVDDZVOKMHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-33(2)14-5-15-37-22-12-10-20(11-13-22)27(34)32-21-7-3-6-19(16-21)17-29-26-23-8-4-9-24(28(35)36)25(23)30-18-31-26/h3-4,6-13,16,18H,5,14-15,17H2,1-2H3,(H,32,34)(H,35,36)(H,29,30,31).
What are the key properties of 4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid has a molecular weight of 499.57 g/mol, XLogP of 4.52, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 140638634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).