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

C22H23N5O — CID 57195545

IUPAC3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Nc2ncc3c(n2)-c2cc(OC)ccc2C(C)(C)C3)c1
InChIInChI=1S/C22H23N5O/c1-22(2)11-14-12-25-21(26-15-6-4-5-13(9-15)20(23)24)27-19(14)17-10-16(28-3)7-8-18(17)22/h4-10,12H,11H2,1-3H3,(H3,23,24)(H,25,26,27)
InChIKeyUZZHLNXHAQTFSM-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.01
Rot. Bonds4

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

3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]benzenecarboximidamide (PubChem CID 57195545) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]benzenecarboximidamide
PubChem CID57195545
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Nc2ncc3c(n2)-c2cc(OC)ccc2C(C)(C)C3)c1
InChIInChI=1S/C22H23N5O/c1-22(2)11-14-12-25-21(26-15-6-4-5-13(9-15)20(23)24)27-19(14)17-10-16(28-3)7-8-18(17)22/h4-10,12H,11H2,1-3H3,(H3,23,24)(H,25,26,27)
InChIKeyUZZHLNXHAQTFSM-UHFFFAOYSA-N
XLogP4.01
TPSA96.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide
CID 57163912
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-[3-[2-(propan-2-ylamino)ethoxy]phenyl]-5H-benzo[h]quinazolin-2-amine
CID 57162990
2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol
CID 57289280
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]phenoxy]ethyl 2-methylbenzenesulfonate
CID 57223703
N-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide
CID 57119064
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
3-fluoro-4-(3-methoxyanilino)benzenecarboximidamide
CID 82240745
N'-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)ethane-1,2-diamine
CID 103278870

Frequently Asked Questions

What is the IUPAC name of 3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]benzenecarboximidamide?
The IUPAC name of 3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]benzenecarboximidamide (CID 57195545) is 3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]benzenecarboximidamide?
The canonical SMILES for 3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Nc2ncc3c(n2)-c2cc(OC)ccc2C(C)(C)C3)c1.
What is the InChIKey of 3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]benzenecarboximidamide?
The InChIKey is UZZHLNXHAQTFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-22(2)11-14-12-25-21(26-15-6-4-5-13(9-15)20(23)24)27-19(14)17-10-16(28-3)7-8-18(17)22/h4-10,12H,11H2,1-3H3,(H3,23,24)(H,25,26,27).
What are the key properties of 3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]benzenecarboximidamide?
3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]benzenecarboximidamide has a molecular weight of 373.46 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 57195545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).