N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide

C25H33N3O3 — CID 7966581

IUPACN-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
SMILESCOc1cc(C(=O)N/N=C(/C)c2ccc(N3CCCCCC3)cc2)ccc1OC(C)C
InChIInChI=1S/C25H33N3O3/c1-18(2)31-23-14-11-21(17-24(23)30-4)25(29)27-26-19(3)20-9-12-22(13-10-20)28-15-7-5-6-8-16-28/h9-14,17-18H,5-8,15-16H2,1-4H3,(H,27,29)/b26-19-
InChIKeyNUQUZPCPABOPNE-XHPQRKPJSA-N
MW423.56 g/mol
LogP5.02
Rot. Bonds7

About N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide

N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide (PubChem CID 7966581) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
PubChem CID7966581
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
SMILESCOc1cc(C(=O)N/N=C(/C)c2ccc(N3CCCCCC3)cc2)ccc1OC(C)C
InChIInChI=1S/C25H33N3O3/c1-18(2)31-23-14-11-21(17-24(23)30-4)25(29)27-26-19(3)20-9-12-22(13-10-20)28-15-7-5-6-8-16-28/h9-14,17-18H,5-8,15-16H2,1-4H3,(H,27,29)/b26-19-
InChIKeyNUQUZPCPABOPNE-XHPQRKPJSA-N
XLogP5.02
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]benzamide
CID 9232157
N-[(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino]-5-propan-2-ylthiophene-3-carboxamide
CID 17310997
N-(cyclohexylideneamino)-3-methoxy-4-propan-2-yloxybenzamide
CID 18229626
3,4,5-trimethoxy-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]benzamide
CID 9231843
N'-acetyl-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 46656614
N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 7965570
N-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrazine-2-carboxamide
CID 96996113
N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-3,4-dimethoxybenzamide
CID 3484364
3,4-dimethoxy-N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]benzamide
CID 6180512
N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-2-bromobenzamide
CID 4301552
3-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-propan-2-yloxybenzamide
CID 51181691
3-methoxy-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-propan-2-yloxybenzamide
CID 51172435

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide (CID 7966581) is N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide is COc1cc(C(=O)N/N=C(/C)c2ccc(N3CCCCCC3)cc2)ccc1OC(C)C.
What is the InChIKey of N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide?
The InChIKey is NUQUZPCPABOPNE-XHPQRKPJSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-18(2)31-23-14-11-21(17-24(23)30-4)25(29)27-26-19(3)20-9-12-22(13-10-20)28-15-7-5-6-8-16-28/h9-14,17-18H,5-8,15-16H2,1-4H3,(H,27,29)/b26-19-.
What are the key properties of N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide?
N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide has a molecular weight of 423.56 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide is sourced from PubChem (CID 7966581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).