N'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide

C28H30N4O5 — CID 3631981

IUPACN'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide
SMILESCCCCOc1ccc(C=NNC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C28H30N4O5/c1-3-5-18-37-23-14-10-20(11-15-23)19-29-32-28(35)27(34)31-25-9-7-6-8-24(25)26(33)30-21-12-16-22(17-13-21)36-4-2/h6-17,19H,3-5,18H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)
InChIKeyQCKIOHVWNZKERU-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.61
Rot. Bonds11

About N'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide

N'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide (PubChem CID 3631981) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is N'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide.

Molecular Properties

Compound NameN'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide
PubChem CID3631981
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC NameN'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide
SMILESCCCCOc1ccc(C=NNC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C28H30N4O5/c1-3-5-18-37-23-14-10-20(11-15-23)19-29-32-28(35)27(34)31-25-9-7-6-8-24(25)26(33)30-21-12-16-22(17-13-21)36-4-2/h6-17,19H,3-5,18H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)
InChIKeyQCKIOHVWNZKERU-UHFFFAOYSA-N
XLogP4.61
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(4-chlorophenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide
CID 5239737
[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4094463
N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]-N'-[(Z)-(2-hydroxyphenyl)methylideneamino]oxamide
CID 136808223
[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5235607
N'-[(Z)-(4-butoxyphenyl)methylideneamino]-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide
CID 6009307
N-[2-(phenylcarbamoyl)phenyl]-N'-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 6024308
2-[4-[(Z)-[[2-oxo-2-[2-(phenylcarbamoyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6010454
[4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6036898
N-(4-butoxyphenyl)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]oxamide
CID 135821329
2-[4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6024920
[4-[[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4610655
N'-[(4-butoxyphenyl)methylideneamino]-N-[2-(morpholine-4-carbonyl)phenyl]oxamide
CID 3418845

Frequently Asked Questions

What is the IUPAC name of N'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide?
The IUPAC name of N'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide (CID 3631981) is N'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide.
What is the SMILES notation for N'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide?
The canonical SMILES for N'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide is CCCCOc1ccc(C=NNC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(OCC)cc2)cc1.
What is the InChIKey of N'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide?
The InChIKey is QCKIOHVWNZKERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-3-5-18-37-23-14-10-20(11-15-23)19-29-32-28(35)27(34)31-25-9-7-6-8-24(25)26(33)30-21-12-16-22(17-13-21)36-4-2/h6-17,19H,3-5,18H2,1-2H3,(H,30,33)(H,31,34)(H,32,35).
What are the key properties of N'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide?
N'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide has a molecular weight of 502.57 g/mol, XLogP of 4.61, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-butoxyphenyl)methylideneamino]-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]oxamide is sourced from PubChem (CID 3631981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).