N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide

C27H29BrN2O5 — CID 126320468

IUPACN-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Br)cc3)c(OCC)c2)cc1OC
InChIInChI=1S/C27H29BrN2O5/c1-4-14-34-23-13-9-21(16-25(23)32-3)27(31)30-29-17-20-8-12-24(26(15-20)33-5-2)35-18-19-6-10-22(28)11-7-19/h6-13,15-17H,4-5,14,18H2,1-3H3,(H,30,31)/b29-17+
InChIKeySHLHLEYIAAJXON-STBIYBPSSA-N
MW541.44 g/mol
LogP5.99
Rot. Bonds12

About N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide

N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (PubChem CID 126320468) has the molecular formula C27H29BrN2O5 and a molecular weight of 541.44 g/mol. Its IUPAC name is N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
PubChem CID126320468
Molecular FormulaC27H29BrN2O5
Molecular Weight541.44 g/mol
Exact Mass540.13
IUPAC NameN-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Br)cc3)c(OCC)c2)cc1OC
InChIInChI=1S/C27H29BrN2O5/c1-4-14-34-23-13-9-21(16-25(23)32-3)27(31)30-29-17-20-8-12-24(26(15-20)33-5-2)35-18-19-6-10-22(28)11-7-19/h6-13,15-17H,4-5,14,18H2,1-3H3,(H,30,31)/b29-17+
InChIKeySHLHLEYIAAJXON-STBIYBPSSA-N
XLogP5.99
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.44
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[[2-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126331066
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126320789
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126325475
3-ethoxy-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126324922
N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126326152
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126325017
4-[[2-ethoxy-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126321160
4-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126325384
N-[(E)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126326035
4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126322624
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3856625
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126308611

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (CID 126320468) is N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Br)cc3)c(OCC)c2)cc1OC.
What is the InChIKey of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The InChIKey is SHLHLEYIAAJXON-STBIYBPSSA-N. The full InChI is InChI=1S/C27H29BrN2O5/c1-4-14-34-23-13-9-21(16-25(23)32-3)27(31)30-29-17-20-8-12-24(26(15-20)33-5-2)35-18-19-6-10-22(28)11-7-19/h6-13,15-17H,4-5,14,18H2,1-3H3,(H,30,31)/b29-17+.
What are the key properties of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide has a molecular weight of 541.44 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is sourced from PubChem (CID 126320468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).