N-[5-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide

C25H35N3O3 — CID 54844856

IUPACN-[5-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide
SMILESCCCCCCCOc1cccc(NC(=O)CNc2ccc(C)c(NC(=O)CC)c2)c1
InChIInChI=1S/C25H35N3O3/c1-4-6-7-8-9-15-31-22-12-10-11-21(16-22)27-25(30)18-26-20-14-13-19(3)23(17-20)28-24(29)5-2/h10-14,16-17,26H,4-9,15,18H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyUBMJIMWBVHPNOF-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.74
Rot. Bonds13

About N-[5-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide

N-[5-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide (PubChem CID 54844856) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is N-[5-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[5-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide
PubChem CID54844856
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC NameN-[5-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide
SMILESCCCCCCCOc1cccc(NC(=O)CNc2ccc(C)c(NC(=O)CC)c2)c1
InChIInChI=1S/C25H35N3O3/c1-4-6-7-8-9-15-31-22-12-10-11-21(16-22)27-25(30)18-26-20-14-13-19(3)23(17-20)28-24(29)5-2/h10-14,16-17,26H,4-9,15,18H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyUBMJIMWBVHPNOF-UHFFFAOYSA-N
XLogP5.74
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54821837
N-(3-acetamidophenyl)-2-(3-heptoxyanilino)acetamide
CID 54829112
N-[3-[[2-(3-propoxyanilino)acetyl]amino]phenyl]propanamide
CID 54825188
2-(3-chloroanilino)-N-(3-heptoxyphenyl)acetamide
CID 54809292
N-(3-heptoxyphenyl)-2-(4-methoxyanilino)acetamide
CID 54812359
N-(4-ethoxyphenyl)-2-(3-heptoxyanilino)acetamide
CID 54829289
N-(3-hexoxyphenyl)-2-(4-methoxyanilino)acetamide
CID 54812522
2-(3-heptoxyanilino)-N-(3-propan-2-yloxyphenyl)acetamide
CID 54828862
2-(2,6-dimethylanilino)-N-(3-hexoxyphenyl)acetamide
CID 54818482
N-(4-heptoxyphenyl)-2-[3-(2-methoxyethoxy)anilino]acetamide
CID 54829489
N-[5-[[2-(3-acetamidoanilino)acetyl]amino]-2-methylphenyl]propanamide
CID 54831751
N-(3-hexoxyphenyl)-2-[3-(3-phenylpropoxy)anilino]acetamide
CID 54827901

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide?
The IUPAC name of N-[5-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide (CID 54844856) is N-[5-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide.
What is the SMILES notation for N-[5-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide?
The canonical SMILES for N-[5-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide is CCCCCCCOc1cccc(NC(=O)CNc2ccc(C)c(NC(=O)CC)c2)c1.
What is the InChIKey of N-[5-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide?
The InChIKey is UBMJIMWBVHPNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-4-6-7-8-9-15-31-22-12-10-11-21(16-22)27-25(30)18-26-20-14-13-19(3)23(17-20)28-24(29)5-2/h10-14,16-17,26H,4-9,15,18H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of N-[5-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide?
N-[5-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide has a molecular weight of 425.57 g/mol, XLogP of 5.74, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide is sourced from PubChem (CID 54844856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).