2-N-[8-(1-aminoethyl)-4-methyl-5,6-dihydro-1H-quinazolin-4-yl]-3-cyclohepta-1,3,6-trien-1-yl-1-N-methylpropane-1,2-diamine

C22H33N5 — CID 91039308

IUPAC2-N-[8-(1-aminoethyl)-4-methyl-5,6-dihydro-1H-quinazolin-4-yl]-3-cyclohepta-1,3,6-trien-1-yl-1-N-methylpropane-1,2-diamine
SMILESCNCC(CC1=CC=CCC=C1)NC1(C)N=CNC2=C1CCC=C2C(C)N
InChIInChI=1S/C22H33N5/c1-16(23)19-11-8-12-20-21(19)25-15-26-22(20,2)27-18(14-24-3)13-17-9-6-4-5-7-10-17/h4,6-7,9-11,15-16,18,24,27H,5,8,12-14,23H2,1-3H3,(H,25,26)
InChIKeyNLEYUIKMFGUQBT-UHFFFAOYSA-N
MW367.54 g/mol
LogP2.67
Rot. Bonds7

About 2-N-[8-(1-aminoethyl)-4-methyl-5,6-dihydro-1H-quinazolin-4-yl]-3-cyclohepta-1,3,6-trien-1-yl-1-N-methylpropane-1,2-diamine

2-N-[8-(1-aminoethyl)-4-methyl-5,6-dihydro-1H-quinazolin-4-yl]-3-cyclohepta-1,3,6-trien-1-yl-1-N-methylpropane-1,2-diamine (PubChem CID 91039308) has the molecular formula C22H33N5 and a molecular weight of 367.54 g/mol. Its IUPAC name is 2-N-[8-(1-aminoethyl)-4-methyl-5,6-dihydro-1H-quinazolin-4-yl]-3-cyclohepta-1,3,6-trien-1-yl-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[8-(1-aminoethyl)-4-methyl-5,6-dihydro-1H-quinazolin-4-yl]-3-cyclohepta-1,3,6-trien-1-yl-1-N-methylpropane-1,2-diamine
PubChem CID91039308
Molecular FormulaC22H33N5
Molecular Weight367.54 g/mol
Exact Mass367.27
IUPAC Name2-N-[8-(1-aminoethyl)-4-methyl-5,6-dihydro-1H-quinazolin-4-yl]-3-cyclohepta-1,3,6-trien-1-yl-1-N-methylpropane-1,2-diamine
SMILESCNCC(CC1=CC=CCC=C1)NC1(C)N=CNC2=C1CCC=C2C(C)N
InChIInChI=1S/C22H33N5/c1-16(23)19-11-8-12-20-21(19)25-15-26-22(20,2)27-18(14-24-3)13-17-9-6-4-5-7-10-17/h4,6-7,9-11,15-16,18,24,27H,5,8,12-14,23H2,1-3H3,(H,25,26)
InChIKeyNLEYUIKMFGUQBT-UHFFFAOYSA-N
XLogP2.67
TPSA74.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-N-[8-(1-aminoethyl)-4-methyl-5,6-dihydro-1H-quinazolin-4-yl]-3-cyclohepta-1,3,6-trien-1-yl-1-N-methylpropane-1,2-diamine with MolForge

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Related Compounds

N-(4,5-dihydro-1H-imidazol-2-yl)-4-ethyl-3a,7a-dihydro-1H-benzimidazol-5-amine
CID 123929707
(1Z,3Z)-3-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-ethenyl-N'-methyl-N'-[2-(methylamino)ethyl]-1-(methylideneamino)-N-propan-2-ylhexa-1,3-diene-1,6-diamine
CID 134525423
[2-Amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-[(aminomethylideneamino)methylidene]azanium
CID 163940869
3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine
CID 143181693
N'-[2-amino-4-cyclohexa-1,5-dien-1-yl-10-methyl-9-(methylideneamino)-1,3-diazaspiro[5.6]dodeca-2,7,9,11-tetraen-5-yl]-N-(aminomethylidene)methanimidamide
CID 163940870

Frequently Asked Questions

What is the IUPAC name of 2-N-[8-(1-aminoethyl)-4-methyl-5,6-dihydro-1H-quinazolin-4-yl]-3-cyclohepta-1,3,6-trien-1-yl-1-N-methylpropane-1,2-diamine?
The IUPAC name of 2-N-[8-(1-aminoethyl)-4-methyl-5,6-dihydro-1H-quinazolin-4-yl]-3-cyclohepta-1,3,6-trien-1-yl-1-N-methylpropane-1,2-diamine (CID 91039308) is 2-N-[8-(1-aminoethyl)-4-methyl-5,6-dihydro-1H-quinazolin-4-yl]-3-cyclohepta-1,3,6-trien-1-yl-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[8-(1-aminoethyl)-4-methyl-5,6-dihydro-1H-quinazolin-4-yl]-3-cyclohepta-1,3,6-trien-1-yl-1-N-methylpropane-1,2-diamine?
The canonical SMILES for 2-N-[8-(1-aminoethyl)-4-methyl-5,6-dihydro-1H-quinazolin-4-yl]-3-cyclohepta-1,3,6-trien-1-yl-1-N-methylpropane-1,2-diamine is CNCC(CC1=CC=CCC=C1)NC1(C)N=CNC2=C1CCC=C2C(C)N.
What is the InChIKey of 2-N-[8-(1-aminoethyl)-4-methyl-5,6-dihydro-1H-quinazolin-4-yl]-3-cyclohepta-1,3,6-trien-1-yl-1-N-methylpropane-1,2-diamine?
The InChIKey is NLEYUIKMFGUQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5/c1-16(23)19-11-8-12-20-21(19)25-15-26-22(20,2)27-18(14-24-3)13-17-9-6-4-5-7-10-17/h4,6-7,9-11,15-16,18,24,27H,5,8,12-14,23H2,1-3H3,(H,25,26).
What are the key properties of 2-N-[8-(1-aminoethyl)-4-methyl-5,6-dihydro-1H-quinazolin-4-yl]-3-cyclohepta-1,3,6-trien-1-yl-1-N-methylpropane-1,2-diamine?
2-N-[8-(1-aminoethyl)-4-methyl-5,6-dihydro-1H-quinazolin-4-yl]-3-cyclohepta-1,3,6-trien-1-yl-1-N-methylpropane-1,2-diamine has a molecular weight of 367.54 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[8-(1-aminoethyl)-4-methyl-5,6-dihydro-1H-quinazolin-4-yl]-3-cyclohepta-1,3,6-trien-1-yl-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 91039308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).