N-[4-[7-chloro-4-[3-(diethylamino)propylamino]quinazolin-2-yl]phenyl]-3-methylbutanamide

C26H34ClN5O — CID 68861635

IUPACN-[4-[7-chloro-4-[3-(diethylamino)propylamino]quinazolin-2-yl]phenyl]-3-methylbutanamide
SMILESCCN(CC)CCCNc1nc(-c2ccc(NC(=O)CC(C)C)cc2)nc2cc(Cl)ccc12
InChIInChI=1S/C26H34ClN5O/c1-5-32(6-2)15-7-14-28-26-22-13-10-20(27)17-23(22)30-25(31-26)19-8-11-21(12-9-19)29-24(33)16-18(3)4/h8-13,17-18H,5-7,14-16H2,1-4H3,(H,29,33)(H,28,30,31)
InChIKeyRWROFBBMGBIHHH-UHFFFAOYSA-N
MW468.05 g/mol
LogP6.08
Rot. Bonds11

About N-[4-[7-chloro-4-[3-(diethylamino)propylamino]quinazolin-2-yl]phenyl]-3-methylbutanamide

N-[4-[7-chloro-4-[3-(diethylamino)propylamino]quinazolin-2-yl]phenyl]-3-methylbutanamide (PubChem CID 68861635) has the molecular formula C26H34ClN5O and a molecular weight of 468.05 g/mol. Its IUPAC name is N-[4-[7-chloro-4-[3-(diethylamino)propylamino]quinazolin-2-yl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[7-chloro-4-[3-(diethylamino)propylamino]quinazolin-2-yl]phenyl]-3-methylbutanamide
PubChem CID68861635
Molecular FormulaC26H34ClN5O
Molecular Weight468.05 g/mol
Exact Mass467.25
IUPAC NameN-[4-[7-chloro-4-[3-(diethylamino)propylamino]quinazolin-2-yl]phenyl]-3-methylbutanamide
SMILESCCN(CC)CCCNc1nc(-c2ccc(NC(=O)CC(C)C)cc2)nc2cc(Cl)ccc12
InChIInChI=1S/C26H34ClN5O/c1-5-32(6-2)15-7-14-28-26-22-13-10-20(27)17-23(22)30-25(31-26)19-8-11-21(12-9-19)29-24(33)16-18(3)4/h8-13,17-18H,5-7,14-16H2,1-4H3,(H,29,33)(H,28,30,31)
InChIKeyRWROFBBMGBIHHH-UHFFFAOYSA-N
XLogP6.08
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.05
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[7-chloro-2-[4-(4-chlorophenyl)phenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 68861292
N-[2-[(7-chloro-2-thiophen-2-ylquinazolin-4-yl)amino]ethyl]-3-methylbutanamide
CID 42809220
N',N'-diethyl-N-[2-(4-nitrophenyl)quinazolin-4-yl]propane-1,3-diamine;hydrochloride
CID 2792715
3-methyl-N-[2-[(2-phenylquinazolin-4-yl)amino]ethyl]butanamide
CID 42809222
7-chloro-N-(3-imidazol-1-ylpropyl)-2-phenylquinazolin-4-amine
CID 68862663
(3R)-N-[3-(diethylamino)propyl]-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide
CID 7323883
N-(7-chloro-3-methylquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine
CID 58467346
N-[4-[[2-(3-chloroanilino)acetyl]amino]phenyl]-3-methylbutanamide
CID 54809091
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199
3-methyl-N-[4-(pentylamino)phenyl]butanamide
CID 112985181
(2R)-4-(4-chloroanilino)-2-[2-(diethylamino)ethylamino]-4-oxobutanoic acid
CID 7166042
3-[[7-chloro-2-(4-fluorophenyl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-propan-2-ylpropanamide
CID 42809604

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-4-[3-(diethylamino)propylamino]quinazolin-2-yl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[7-chloro-4-[3-(diethylamino)propylamino]quinazolin-2-yl]phenyl]-3-methylbutanamide (CID 68861635) is N-[4-[7-chloro-4-[3-(diethylamino)propylamino]quinazolin-2-yl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[7-chloro-4-[3-(diethylamino)propylamino]quinazolin-2-yl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[7-chloro-4-[3-(diethylamino)propylamino]quinazolin-2-yl]phenyl]-3-methylbutanamide is CCN(CC)CCCNc1nc(-c2ccc(NC(=O)CC(C)C)cc2)nc2cc(Cl)ccc12.
What is the InChIKey of N-[4-[7-chloro-4-[3-(diethylamino)propylamino]quinazolin-2-yl]phenyl]-3-methylbutanamide?
The InChIKey is RWROFBBMGBIHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O/c1-5-32(6-2)15-7-14-28-26-22-13-10-20(27)17-23(22)30-25(31-26)19-8-11-21(12-9-19)29-24(33)16-18(3)4/h8-13,17-18H,5-7,14-16H2,1-4H3,(H,29,33)(H,28,30,31).
What are the key properties of N-[4-[7-chloro-4-[3-(diethylamino)propylamino]quinazolin-2-yl]phenyl]-3-methylbutanamide?
N-[4-[7-chloro-4-[3-(diethylamino)propylamino]quinazolin-2-yl]phenyl]-3-methylbutanamide has a molecular weight of 468.05 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-chloro-4-[3-(diethylamino)propylamino]quinazolin-2-yl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 68861635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).