2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide

C26H27N3O5 — CID 4954512

IUPAC2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C26H27N3O5/c1-18(2)24(30)27-20-14-12-19(13-15-20)25(31)28-29-26(32)22-10-6-7-11-23(22)34-17-16-33-21-8-4-3-5-9-21/h3-15,18H,16-17H2,1-2H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyRRTDMNGDSRYDDR-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.81
Rot. Bonds9

About 2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide

2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide (PubChem CID 4954512) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide
PubChem CID4954512
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C26H27N3O5/c1-18(2)24(30)27-20-14-12-19(13-15-20)25(31)28-29-26(32)22-10-6-7-11-23(22)34-17-16-33-21-8-4-3-5-9-21/h3-15,18H,16-17H2,1-2H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyRRTDMNGDSRYDDR-UHFFFAOYSA-N
XLogP3.81
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17123195
2-methoxy-N'-[4-(2-phenoxyethoxy)benzoyl]benzohydrazide
CID 4952919
N-[4-(tert-butylcarbamoyl)phenyl]-2-(2-phenoxyethoxy)benzamide
CID 17199542
2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4954751
N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17189376
1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea
CID 8619023
2-methyl-N'-[2-(2-phenoxyethoxy)benzoyl]benzohydrazide
CID 4954440
N-[4-[[[2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]propanamide
CID 4943982
N'-[4-(2-methoxyethoxy)benzoyl]-2-phenylmethoxybenzohydrazide
CID 17353669
2-(2-phenoxyethoxy)-N-(4-propoxyphenyl)benzamide
CID 4954419
N-(4-ethoxyphenyl)-2-(2-phenoxyethoxy)benzamide
CID 4954273
N-[4-[[(2-ethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 4926581

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide (CID 4954512) is 2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide is CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2OCCOc2ccccc2)cc1.
What is the InChIKey of 2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide?
The InChIKey is RRTDMNGDSRYDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-18(2)24(30)27-20-14-12-19(13-15-20)25(31)28-29-26(32)22-10-6-7-11-23(22)34-17-16-33-21-8-4-3-5-9-21/h3-15,18H,16-17H2,1-2H3,(H,27,30)(H,28,31)(H,29,32).
What are the key properties of 2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide?
2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide has a molecular weight of 461.52 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide is sourced from PubChem (CID 4954512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).