(4-amino-3-methanimidoyl-5-methylphenyl)-[(4Z)-4-butylidene-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]methanone

C27H34N4O2 — CID 89107725

IUPAC(4-amino-3-methanimidoyl-5-methylphenyl)-[(4Z)-4-butylidene-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]methanone
SMILES[H]/N=C/c1cc(C(=O)N2CCC3(CC2)N/C(=C\CCC)c2cc(C)c(C)cc2O3)cc(C)c1N
InChIInChI=1S/C27H34N4O2/c1-5-6-7-23-22-13-17(2)18(3)14-24(22)33-27(30-23)8-10-31(11-9-27)26(32)20-12-19(4)25(29)21(15-20)16-28/h7,12-16,28,30H,5-6,8-11,29H2,1-4H3/b23-7-,28-16+
InChIKeyMTLAQWBXDBRYNA-XYPZFCGSSA-N
MW446.60 g/mol
LogP4.95
Rot. Bonds4

About (4-amino-3-methanimidoyl-5-methylphenyl)-[(4Z)-4-butylidene-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]methanone

(4-amino-3-methanimidoyl-5-methylphenyl)-[(4Z)-4-butylidene-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]methanone (PubChem CID 89107725) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (4-amino-3-methanimidoyl-5-methylphenyl)-[(4Z)-4-butylidene-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-methanimidoyl-5-methylphenyl)-[(4Z)-4-butylidene-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]methanone
PubChem CID89107725
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name(4-amino-3-methanimidoyl-5-methylphenyl)-[(4Z)-4-butylidene-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]methanone
SMILES[H]/N=C/c1cc(C(=O)N2CCC3(CC2)N/C(=C\CCC)c2cc(C)c(C)cc2O3)cc(C)c1N
InChIInChI=1S/C27H34N4O2/c1-5-6-7-23-22-13-17(2)18(3)14-24(22)33-27(30-23)8-10-31(11-9-27)26(32)20-12-19(4)25(29)21(15-20)16-28/h7,12-16,28,30H,5-6,8-11,29H2,1-4H3/b23-7-,28-16+
InChIKeyMTLAQWBXDBRYNA-XYPZFCGSSA-N
XLogP4.95
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.95
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)-[(4Z)-4-butylidene-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (4-amino-3-methanimidoyl-5-methylphenyl)-[(4Z)-4-butylidene-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]methanone (CID 89107725) is (4-amino-3-methanimidoyl-5-methylphenyl)-[(4Z)-4-butylidene-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (4-amino-3-methanimidoyl-5-methylphenyl)-[(4Z)-4-butylidene-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (4-amino-3-methanimidoyl-5-methylphenyl)-[(4Z)-4-butylidene-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]methanone is [H]/N=C/c1cc(C(=O)N2CCC3(CC2)N/C(=C\CCC)c2cc(C)c(C)cc2O3)cc(C)c1N.
What is the InChIKey of (4-amino-3-methanimidoyl-5-methylphenyl)-[(4Z)-4-butylidene-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]methanone?
The InChIKey is MTLAQWBXDBRYNA-XYPZFCGSSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-5-6-7-23-22-13-17(2)18(3)14-24(22)33-27(30-23)8-10-31(11-9-27)26(32)20-12-19(4)25(29)21(15-20)16-28/h7,12-16,28,30H,5-6,8-11,29H2,1-4H3/b23-7-,28-16+.
What are the key properties of (4-amino-3-methanimidoyl-5-methylphenyl)-[(4Z)-4-butylidene-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]methanone?
(4-amino-3-methanimidoyl-5-methylphenyl)-[(4Z)-4-butylidene-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]methanone has a molecular weight of 446.60 g/mol, XLogP of 4.95, 4 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)-[(4Z)-4-butylidene-6,7-dimethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 89107725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).