2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-ethoxy-3-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]acetamide

About 2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-ethoxy-3-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]acetamide

2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-ethoxy-3-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]acetamide (PubChem CID 98462640) has the molecular formula C30H33ClN4O4 and a molecular weight of 549.07 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-ethoxy-3-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name	2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-ethoxy-3-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]acetamide
PubChem CID	98462640
Molecular Formula	C30H33ClN4O4
Molecular Weight	549.07 g/mol
Exact Mass	548.22
IUPAC Name	2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-ethoxy-3-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]acetamide
SMILES	CCOc1ccc(/C=N\NC(=O)COc2ccc(Cl)c(C)c2)cc1CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChI	InChI=1S/C30H33ClN4O4/c1-3-38-28-10-7-21(14-32-33-29(36)19-39-25-8-9-26(31)20(2)11-25)12-24(28)18-34-15-22-13-23(17-34)27-5-4-6-30(37)35(27)16-22/h4-12,14,22-23H,3,13,15-19H2,1-2H3,(H,33,36)/b32-14-/t22-,23-/m0/s1
InChIKey	FUVRTAZIJGNVRH-WSWBSNIVSA-N
XLogP	4.36
TPSA	85.16 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.07
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-ethoxy-3-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-ethoxy-3-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]acetamide (CID 98462640) is 2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-ethoxy-3-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-ethoxy-3-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-ethoxy-3-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]acetamide is CCOc1ccc(/C=N\NC(=O)COc2ccc(Cl)c(C)c2)cc1CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-ethoxy-3-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]acetamide?

The InChIKey is FUVRTAZIJGNVRH-WSWBSNIVSA-N. The full InChI is InChI=1S/C30H33ClN4O4/c1-3-38-28-10-7-21(14-32-33-29(36)19-39-25-8-9-26(31)20(2)11-25)12-24(28)18-34-15-22-13-23(17-34)27-5-4-6-30(37)35(27)16-22/h4-12,14,22-23H,3,13,15-19H2,1-2H3,(H,33,36)/b32-14-/t22-,23-/m0/s1.

What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-ethoxy-3-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]acetamide?

2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-ethoxy-3-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]acetamide has a molecular weight of 549.07 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-ethoxy-3-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 98462640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).