(5Z)-4-(azepan-1-yl)-5-ethylidene-2-methyl-N-propan-2-ylquinazolin-6-imine

C20H28N4 — CID 172596315

IUPAC(5Z)-4-(azepan-1-yl)-5-ethylidene-2-methyl-N-propan-2-ylquinazolin-6-imine
SMILESC/C=C1C(=N\C(C)C)\C=Cc2nc(C)nc(N3CCCCCC3)c2\1
InChIInChI=1S/C20H28N4/c1-5-16-17(21-14(2)3)10-11-18-19(16)20(23-15(4)22-18)24-12-8-6-7-9-13-24/h5,10-11,14H,6-9,12-13H2,1-4H3/b16-5+,21-17+
InChIKeyIABFTARNZRZRDD-NGDWBZFESA-N
MW324.47 g/mol
LogP4.44
Rot. Bonds2

About (5Z)-4-(azepan-1-yl)-5-ethylidene-2-methyl-N-propan-2-ylquinazolin-6-imine

(5Z)-4-(azepan-1-yl)-5-ethylidene-2-methyl-N-propan-2-ylquinazolin-6-imine (PubChem CID 172596315) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is (5Z)-4-(azepan-1-yl)-5-ethylidene-2-methyl-N-propan-2-ylquinazolin-6-imine.

Molecular Properties

Compound Name(5Z)-4-(azepan-1-yl)-5-ethylidene-2-methyl-N-propan-2-ylquinazolin-6-imine
PubChem CID172596315
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name(5Z)-4-(azepan-1-yl)-5-ethylidene-2-methyl-N-propan-2-ylquinazolin-6-imine
SMILESC/C=C1C(=N\C(C)C)\C=Cc2nc(C)nc(N3CCCCCC3)c2\1
InChIInChI=1S/C20H28N4/c1-5-16-17(21-14(2)3)10-11-18-19(16)20(23-15(4)22-18)24-12-8-6-7-9-13-24/h5,10-11,14H,6-9,12-13H2,1-4H3/b16-5+,21-17+
InChIKeyIABFTARNZRZRDD-NGDWBZFESA-N
XLogP4.44
TPSA41.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5Z)-4-(azepan-1-yl)-5-ethylidene-2-methyl-N-propan-2-ylquinazolin-6-imine 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-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 25070909
2-benzyl-N,N-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 25071230
2-benzyl-N-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 67098465
4-(4-Benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 71858582
2-N-benzyl-4-N-cyclohexyl-2-N,4-N,6-trimethylpyrimidine-2,4-diamine
CID 46225984
N-(1-benzyl-4-piperidinyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine dihydrochloride
CID 56897691
N~4~-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56902953
4-Ethyl-5-methyl-6-(3-methyl-3,9-diazaspiro[5.6]dodec-9-yl)pyrimidin-2-amine
CID 72899213
N,N-dimethyl-7-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97462135
N-[2-(cyclopropylmethyl)-7-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N,N',N'-trimethylethane-1,2-diamine
CID 56897788
N-{3-[(dimethylamino)methyl]benzyl}-N,2,5,6-tetramethylpyrimidin-4-amine
CID 72928038
2-[(4-fluorophenyl)methyl]-4-methyl-7-[(3Z,6Z)-octa-3,6-dienyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 145481658

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-(azepan-1-yl)-5-ethylidene-2-methyl-N-propan-2-ylquinazolin-6-imine?
The IUPAC name of (5Z)-4-(azepan-1-yl)-5-ethylidene-2-methyl-N-propan-2-ylquinazolin-6-imine (CID 172596315) is (5Z)-4-(azepan-1-yl)-5-ethylidene-2-methyl-N-propan-2-ylquinazolin-6-imine.
What is the SMILES notation for (5Z)-4-(azepan-1-yl)-5-ethylidene-2-methyl-N-propan-2-ylquinazolin-6-imine?
The canonical SMILES for (5Z)-4-(azepan-1-yl)-5-ethylidene-2-methyl-N-propan-2-ylquinazolin-6-imine is C/C=C1C(=N\C(C)C)\C=Cc2nc(C)nc(N3CCCCCC3)c2\1.
What is the InChIKey of (5Z)-4-(azepan-1-yl)-5-ethylidene-2-methyl-N-propan-2-ylquinazolin-6-imine?
The InChIKey is IABFTARNZRZRDD-NGDWBZFESA-N. The full InChI is InChI=1S/C20H28N4/c1-5-16-17(21-14(2)3)10-11-18-19(16)20(23-15(4)22-18)24-12-8-6-7-9-13-24/h5,10-11,14H,6-9,12-13H2,1-4H3/b16-5+,21-17+.
What are the key properties of (5Z)-4-(azepan-1-yl)-5-ethylidene-2-methyl-N-propan-2-ylquinazolin-6-imine?
(5Z)-4-(azepan-1-yl)-5-ethylidene-2-methyl-N-propan-2-ylquinazolin-6-imine has a molecular weight of 324.47 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-(azepan-1-yl)-5-ethylidene-2-methyl-N-propan-2-ylquinazolin-6-imine is sourced from PubChem (CID 172596315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).