[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

C24H30N5O2+ — CID 135625120

IUPAC[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(N2CCCCCC2)cc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C24H29N5O2/c1-28(16-22-26-21-9-5-4-8-20(21)24(31)27-22)17-23(30)25-18-10-12-19(13-11-18)29-14-6-2-3-7-15-29/h4-5,8-13H,2-3,6-7,14-17H2,1H3,(H,25,30)(H,26,27,31)/p+1
InChIKeyWNSKEUMZFLGZSH-UHFFFAOYSA-O
MW420.54 g/mol
LogP1.96
Rot. Bonds6

About [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (PubChem CID 135625120) has the molecular formula C24H30N5O2+ and a molecular weight of 420.54 g/mol. Its IUPAC name is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
PubChem CID135625120
Molecular FormulaC24H30N5O2+
Molecular Weight420.54 g/mol
Exact Mass420.24
IUPAC Name[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(N2CCCCCC2)cc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C24H29N5O2/c1-28(16-22-26-21-9-5-4-8-20(21)24(31)27-22)17-23(30)25-18-10-12-19(13-11-18)29-14-6-2-3-7-15-29/h4-5,8-13H,2-3,6-7,14-17H2,1H3,(H,25,30)(H,26,27,31)/p+1
InChIKeyWNSKEUMZFLGZSH-UHFFFAOYSA-O
XLogP1.96
TPSA82.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl-[(2-morpholin-4-ylphenyl)methyl]-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]azanium
CID 9267796
(2-anilino-2-oxoethyl)-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592839
(E)-3-[4-(azepan-1-yl)phenyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135599233
2-(4-methylquinolin-2-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 2401714
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7858126
2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612921
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135718628
N-[4-(azepan-1-yl)phenyl]-2-phenylacetamide
CID 16620353
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 23795484
N-(4-anilinophenyl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137258775
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809389
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435

Frequently Asked Questions

What is the IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The IUPAC name of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (CID 135625120) is [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.
What is the SMILES notation for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The canonical SMILES for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is C[NH+](CC(=O)Nc1ccc(N2CCCCCC2)cc1)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The InChIKey is WNSKEUMZFLGZSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N5O2/c1-28(16-22-26-21-9-5-4-8-20(21)24(31)27-22)17-23(30)25-18-10-12-19(13-11-18)29-14-6-2-3-7-15-29/h4-5,8-13H,2-3,6-7,14-17H2,1H3,(H,25,30)(H,26,27,31)/p+1.
What are the key properties of [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium has a molecular weight of 420.54 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is sourced from PubChem (CID 135625120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).