N-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide

C22H22N4O2 — CID 57163912

IUPACN-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide
SMILESCOc1ccc2c(c1)-c1nc(Nc3cccc(NC=O)c3)ncc1CC2(C)C
InChIInChI=1S/C22H22N4O2/c1-22(2)11-14-12-23-21(25-16-6-4-5-15(9-16)24-13-27)26-20(14)18-10-17(28-3)7-8-19(18)22/h4-10,12-13H,11H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyGGRXHOJTMJZARX-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.30
Rot. Bonds5

About N-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide

N-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide (PubChem CID 57163912) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide.

Molecular Properties

Compound NameN-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide
PubChem CID57163912
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide
SMILESCOc1ccc2c(c1)-c1nc(Nc3cccc(NC=O)c3)ncc1CC2(C)C
InChIInChI=1S/C22H22N4O2/c1-22(2)11-14-12-23-21(25-16-6-4-5-15(9-16)24-13-27)26-20(14)18-10-17(28-3)7-8-19(18)22/h4-10,12-13H,11H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyGGRXHOJTMJZARX-UHFFFAOYSA-N
XLogP4.30
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]benzenecarboximidamide
CID 57195545
9-methoxy-6,6-dimethyl-N-[3-[2-(propan-2-ylamino)ethoxy]phenyl]-5H-benzo[h]quinazolin-2-amine
CID 57162990
2-methoxy-4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenol
CID 57126257
1-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]ethanone
CID 57133039
9-methoxy-6,6-dimethyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5H-benzo[h]quinazolin-2-amine
CID 57241814
2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol
CID 57289280
N-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide
CID 57119064
2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenoxy]ethyl 2-methylbenzenesulfonate
CID 57223703
N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,6-diethyl-9-methoxy-5H-benzo[h]quinazolin-2-amine
CID 57044705
8-methoxy-N-(4-methoxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 18918768
N-cyclopropyl-8-methoxy-5H-indeno[1,2-d]pyrimidin-2-amine
CID 79367720
N-(1,3-benzodioxol-5-yl)-8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-amine;hydrochloride
CID 18918792

Frequently Asked Questions

What is the IUPAC name of N-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide?
The IUPAC name of N-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide (CID 57163912) is N-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide.
What is the SMILES notation for N-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide?
The canonical SMILES for N-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide is COc1ccc2c(c1)-c1nc(Nc3cccc(NC=O)c3)ncc1CC2(C)C.
What is the InChIKey of N-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide?
The InChIKey is GGRXHOJTMJZARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-22(2)11-14-12-23-21(25-16-6-4-5-15(9-16)24-13-27)26-20(14)18-10-17(28-3)7-8-19(18)22/h4-10,12-13H,11H2,1-3H3,(H,24,27)(H,23,25,26).
What are the key properties of N-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide?
N-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide has a molecular weight of 374.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide is sourced from PubChem (CID 57163912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).