N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide

C18H21N5O — CID 133312891

IUPACN-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide
SMILESC#CCNC(=O)CN1CCCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C18H21N5O/c1-2-8-19-17(24)13-22-9-5-10-23(12-11-22)18-15-6-3-4-7-16(15)20-14-21-18/h1,3-4,6-7,14H,5,8-13H2,(H,19,24)
InChIKeyDNXMDDNKPOVMBZ-UHFFFAOYSA-N
MW323.40 g/mol
LogP0.89
Rot. Bonds4

About N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide

N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide (PubChem CID 133312891) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide
PubChem CID133312891
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC NameN-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide
SMILESC#CCNC(=O)CN1CCCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C18H21N5O/c1-2-8-19-17(24)13-22-9-5-10-23(12-11-22)18-15-6-3-4-7-16(15)20-14-21-18/h1,3-4,6-7,14H,5,8-13H2,(H,19,24)
InChIKeyDNXMDDNKPOVMBZ-UHFFFAOYSA-N
XLogP0.89
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312887
2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 31313709
2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312913
4-(azepan-1-yl)quinazoline
CID 5207391
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one
CID 171335913
2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312876
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-2-(4-quinazolin-4-ylpiperazin-1-yl)acetamide
CID 25030791
2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312866
N-ethyl-2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide
CID 133418675
2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol
CID 71508231
N-(2-hydroxyethyl)-1-quinazolin-4-ylpiperidine-4-carboxamide
CID 47807499

Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide (CID 133312891) is N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide is C#CCNC(=O)CN1CCCN(c2ncnc3ccccc23)CC1.
What is the InChIKey of N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide?
The InChIKey is DNXMDDNKPOVMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-2-8-19-17(24)13-22-9-5-10-23(12-11-22)18-15-6-3-4-7-16(15)20-14-21-18/h1,3-4,6-7,14H,5,8-13H2,(H,19,24).
What are the key properties of N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide?
N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide has a molecular weight of 323.40 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 133312891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).