(4-amino-3-methanimidoyl-5-methylphenyl)-(6-propan-2-ylspiro[3,4-dihydro-1,3-benzoxazine-2,4'-piperidine]-1'-yl)methanone

C24H30N4O2 — CID 89107762

IUPAC(4-amino-3-methanimidoyl-5-methylphenyl)-(6-propan-2-ylspiro[3,4-dihydro-1,3-benzoxazine-2,4'-piperidine]-1'-yl)methanone
SMILES[H]/N=C/c1cc(C(=O)N2CCC3(CC2)NCc2cc(C(C)C)ccc2O3)cc(C)c1N
InChIInChI=1S/C24H30N4O2/c1-15(2)17-4-5-21-20(11-17)14-27-24(30-21)6-8-28(9-7-24)23(29)18-10-16(3)22(26)19(12-18)13-25/h4-5,10-13,15,25,27H,6-9,14,26H2,1-3H3/b25-13+
InChIKeyIIHKHTFZZQENMP-DHRITJCHSA-N
MW406.53 g/mol
LogP3.81
Rot. Bonds3

About (4-amino-3-methanimidoyl-5-methylphenyl)-(6-propan-2-ylspiro[3,4-dihydro-1,3-benzoxazine-2,4'-piperidine]-1'-yl)methanone

(4-amino-3-methanimidoyl-5-methylphenyl)-(6-propan-2-ylspiro[3,4-dihydro-1,3-benzoxazine-2,4'-piperidine]-1'-yl)methanone (PubChem CID 89107762) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (4-amino-3-methanimidoyl-5-methylphenyl)-(6-propan-2-ylspiro[3,4-dihydro-1,3-benzoxazine-2,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-methanimidoyl-5-methylphenyl)-(6-propan-2-ylspiro[3,4-dihydro-1,3-benzoxazine-2,4'-piperidine]-1'-yl)methanone
PubChem CID89107762
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name(4-amino-3-methanimidoyl-5-methylphenyl)-(6-propan-2-ylspiro[3,4-dihydro-1,3-benzoxazine-2,4'-piperidine]-1'-yl)methanone
SMILES[H]/N=C/c1cc(C(=O)N2CCC3(CC2)NCc2cc(C(C)C)ccc2O3)cc(C)c1N
InChIInChI=1S/C24H30N4O2/c1-15(2)17-4-5-21-20(11-17)14-27-24(30-21)6-8-28(9-7-24)23(29)18-10-16(3)22(26)19(12-18)13-25/h4-5,10-13,15,25,27H,6-9,14,26H2,1-3H3/b25-13+
InChIKeyIIHKHTFZZQENMP-DHRITJCHSA-N
XLogP3.81
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methanimidoyl-5-methylphenyl)-(6-propan-2-ylspiro[3,4-dihydro-1,3-benzoxazine-2,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (4-amino-3-methanimidoyl-5-methylphenyl)-(6-propan-2-ylspiro[3,4-dihydro-1,3-benzoxazine-2,4'-piperidine]-1'-yl)methanone (CID 89107762) is (4-amino-3-methanimidoyl-5-methylphenyl)-(6-propan-2-ylspiro[3,4-dihydro-1,3-benzoxazine-2,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (4-amino-3-methanimidoyl-5-methylphenyl)-(6-propan-2-ylspiro[3,4-dihydro-1,3-benzoxazine-2,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (4-amino-3-methanimidoyl-5-methylphenyl)-(6-propan-2-ylspiro[3,4-dihydro-1,3-benzoxazine-2,4'-piperidine]-1'-yl)methanone is [H]/N=C/c1cc(C(=O)N2CCC3(CC2)NCc2cc(C(C)C)ccc2O3)cc(C)c1N.
What is the InChIKey of (4-amino-3-methanimidoyl-5-methylphenyl)-(6-propan-2-ylspiro[3,4-dihydro-1,3-benzoxazine-2,4'-piperidine]-1'-yl)methanone?
The InChIKey is IIHKHTFZZQENMP-DHRITJCHSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-15(2)17-4-5-21-20(11-17)14-27-24(30-21)6-8-28(9-7-24)23(29)18-10-16(3)22(26)19(12-18)13-25/h4-5,10-13,15,25,27H,6-9,14,26H2,1-3H3/b25-13+.
What are the key properties of (4-amino-3-methanimidoyl-5-methylphenyl)-(6-propan-2-ylspiro[3,4-dihydro-1,3-benzoxazine-2,4'-piperidine]-1'-yl)methanone?
(4-amino-3-methanimidoyl-5-methylphenyl)-(6-propan-2-ylspiro[3,4-dihydro-1,3-benzoxazine-2,4'-piperidine]-1'-yl)methanone has a molecular weight of 406.53 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methanimidoyl-5-methylphenyl)-(6-propan-2-ylspiro[3,4-dihydro-1,3-benzoxazine-2,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 89107762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).