N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide

C23H35N5O — CID 58797499

IUPACN-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide
SMILESCN(C)CCCNc1nc(CN(C)C(=O)C2CCCCCC2)nc2ccccc12
InChIInChI=1S/C23H35N5O/c1-27(2)16-10-15-24-22-19-13-8-9-14-20(19)25-21(26-22)17-28(3)23(29)18-11-6-4-5-7-12-18/h8-9,13-14,18H,4-7,10-12,15-17H2,1-3H3,(H,24,25,26)
InChIKeyMFSMUBFWOXAIQM-UHFFFAOYSA-N
MW397.57 g/mol
LogP3.92
Rot. Bonds8

About N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide

N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide (PubChem CID 58797499) has the molecular formula C23H35N5O and a molecular weight of 397.57 g/mol. Its IUPAC name is N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide.

Molecular Properties

Compound NameN-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide
PubChem CID58797499
Molecular FormulaC23H35N5O
Molecular Weight397.57 g/mol
Exact Mass397.28
IUPAC NameN-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide
SMILESCN(C)CCCNc1nc(CN(C)C(=O)C2CCCCCC2)nc2ccccc12
InChIInChI=1S/C23H35N5O/c1-27(2)16-10-15-24-22-19-13-8-9-14-20(19)25-21(26-22)17-28(3)23(29)18-11-6-4-5-7-12-18/h8-9,13-14,18H,4-7,10-12,15-17H2,1-3H3,(H,24,25,26)
InChIKeyMFSMUBFWOXAIQM-UHFFFAOYSA-N
XLogP3.92
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyloxolane-3-carboxamide
CID 58797471
methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate
CID 58797313
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-methylurea
CID 58797256
N',N'-dimethyl-N-[2-[[methyl(thian-4-yl)amino]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 58797369
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 58796996
2-(1,3-benzodioxol-5-yl)-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylacetamide
CID 58796992
3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea
CID 58797439
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 58797162
2-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58796990
3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide
CID 58797483
3-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58797282
N',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 58797160

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide?
The IUPAC name of N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide (CID 58797499) is N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide.
What is the SMILES notation for N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide?
The canonical SMILES for N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide is CN(C)CCCNc1nc(CN(C)C(=O)C2CCCCCC2)nc2ccccc12.
What is the InChIKey of N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide?
The InChIKey is MFSMUBFWOXAIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O/c1-27(2)16-10-15-24-22-19-13-8-9-14-20(19)25-21(26-22)17-28(3)23(29)18-11-6-4-5-7-12-18/h8-9,13-14,18H,4-7,10-12,15-17H2,1-3H3,(H,24,25,26).
What are the key properties of N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide?
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide has a molecular weight of 397.57 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide is sourced from PubChem (CID 58797499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).