6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium

C23H28ClN4O2+ — CID 135619400

IUPAC6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N(CCCCCC[NH3+])C(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H27ClN4O2/c1-16(21-26-20-12-5-4-11-19(20)22(29)27-21)28(14-7-3-2-6-13-25)23(30)17-9-8-10-18(24)15-17/h4-5,8-12,15-16H,2-3,6-7,13-14,25H2,1H3,(H,26,27,29)/p+1/t16-/m0/s1
InChIKeyVLWUHYWNUACZKN-INIZCTEOSA-O
MW427.96 g/mol
LogP3.58
Rot. Bonds9

About 6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium

6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium (PubChem CID 135619400) has the molecular formula C23H28ClN4O2+ and a molecular weight of 427.96 g/mol. Its IUPAC name is 6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium.

Molecular Properties

Compound Name6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium
PubChem CID135619400
Molecular FormulaC23H28ClN4O2+
Molecular Weight427.96 g/mol
Exact Mass427.19
IUPAC Name6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N(CCCCCC[NH3+])C(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H27ClN4O2/c1-16(21-26-20-12-5-4-11-19(20)22(29)27-21)28(14-7-3-2-6-13-25)23(30)17-9-8-10-18(24)15-17/h4-5,8-12,15-16H,2-3,6-7,13-14,25H2,1H3,(H,26,27,29)/p+1/t16-/m0/s1
InChIKeyVLWUHYWNUACZKN-INIZCTEOSA-O
XLogP3.58
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium with MolForge

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Launch Full Analysis

Related Compounds

N-(6-aminohexyl)-3-chloro-N-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135619403
N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135619232
6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium
CID 135622605
6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium
CID 135772103
1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135517988
N-(6-aminohexyl)-4-hexyl-N-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135542785
3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135570413
N-[3-[(3-chlorobenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135629295
1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135449474
1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135516976
N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]cyclopentanecarboxamide
CID 135619367
(E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide
CID 135622575

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium?
The IUPAC name of 6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium (CID 135619400) is 6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium.
What is the SMILES notation for 6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium?
The canonical SMILES for 6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium is C[C@@H](c1nc2ccccc2c(=O)[nH]1)N(CCCCCC[NH3+])C(=O)c1cccc(Cl)c1.
What is the InChIKey of 6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium?
The InChIKey is VLWUHYWNUACZKN-INIZCTEOSA-O. The full InChI is InChI=1S/C23H27ClN4O2/c1-16(21-26-20-12-5-4-11-19(20)22(29)27-21)28(14-7-3-2-6-13-25)23(30)17-9-8-10-18(24)15-17/h4-5,8-12,15-16H,2-3,6-7,13-14,25H2,1H3,(H,26,27,29)/p+1/t16-/m0/s1.
What are the key properties of 6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium?
6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium has a molecular weight of 427.96 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium is sourced from PubChem (CID 135619400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).