triaminomethyl 2-[4-[4-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate

C24H32N4O3 — CID 70854018

IUPACtriaminomethyl 2-[4-[4-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate
SMILESCC1CNc2ccc(-c3ccc(C4CCC(CC(=O)OC(N)(N)N)CC4)cc3)cc2O1
InChIInChI=1S/C24H32N4O3/c1-15-14-28-21-11-10-20(13-22(21)30-15)19-8-6-18(7-9-19)17-4-2-16(3-5-17)12-23(29)31-24(25,26)27/h6-11,13,15-17,28H,2-5,12,14,25-27H2,1H3
InChIKeyPYQKPPBXPMGLRT-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.24
Rot. Bonds5

About triaminomethyl 2-[4-[4-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate

triaminomethyl 2-[4-[4-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate (PubChem CID 70854018) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is triaminomethyl 2-[4-[4-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Nametriaminomethyl 2-[4-[4-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate
PubChem CID70854018
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Nametriaminomethyl 2-[4-[4-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate
SMILESCC1CNc2ccc(-c3ccc(C4CCC(CC(=O)OC(N)(N)N)CC4)cc3)cc2O1
InChIInChI=1S/C24H32N4O3/c1-15-14-28-21-11-10-20(13-22(21)30-15)19-8-6-18(7-9-19)17-4-2-16(3-5-17)12-23(29)31-24(25,26)27/h6-11,13,15-17,28H,2-5,12,14,25-27H2,1H3
InChIKeyPYQKPPBXPMGLRT-UHFFFAOYSA-N
XLogP3.24
TPSA125.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze triaminomethyl 2-[4-[4-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate with MolForge

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Related Compounds

methyl 2-[4-[4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate
CID 58064393
4-[[5-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 70853726
methyl 2-[4-[4-[2-methyl-4-(3-phenylpropylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetate
CID 58064463
7-[4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]phenyl]quinoline-4-carboxylic acid
CID 58064618
N-benzyl-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 58064691
methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate
CID 86634684
7-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;ethane
CID 156641344
7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 58064674
N-(4-chloro-2-fluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 58064599
fluoro 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate
CID 145078268
3-[4-[4-[4-(hexylcarbamoyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid
CID 91342393
1-(4-butylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 20538184

Frequently Asked Questions

What is the IUPAC name of triaminomethyl 2-[4-[4-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate?
The IUPAC name of triaminomethyl 2-[4-[4-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate (CID 70854018) is triaminomethyl 2-[4-[4-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate.
What is the SMILES notation for triaminomethyl 2-[4-[4-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate?
The canonical SMILES for triaminomethyl 2-[4-[4-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate is CC1CNc2ccc(-c3ccc(C4CCC(CC(=O)OC(N)(N)N)CC4)cc3)cc2O1.
What is the InChIKey of triaminomethyl 2-[4-[4-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate?
The InChIKey is PYQKPPBXPMGLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-15-14-28-21-11-10-20(13-22(21)30-15)19-8-6-18(7-9-19)17-4-2-16(3-5-17)12-23(29)31-24(25,26)27/h6-11,13,15-17,28H,2-5,12,14,25-27H2,1H3.
What are the key properties of triaminomethyl 2-[4-[4-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate?
triaminomethyl 2-[4-[4-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate has a molecular weight of 424.55 g/mol, XLogP of 3.24, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triaminomethyl 2-[4-[4-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenyl]cyclohexyl]acetate is sourced from PubChem (CID 70854018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).