N-[3-[[2-(4-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide

C25H35N3O3 — CID 54821435

IUPACN-[3-[[2-(4-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide
SMILESCCCCCCCOc1ccc(NCC(=O)Nc2cccc(NC(=O)C(C)C)c2)cc1
InChIInChI=1S/C25H35N3O3/c1-4-5-6-7-8-16-31-23-14-12-20(13-15-23)26-18-24(29)27-21-10-9-11-22(17-21)28-25(30)19(2)3/h9-15,17,19,26H,4-8,16,18H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyGRTQZZQATHZMRX-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.68
Rot. Bonds13

About N-[3-[[2-(4-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide

N-[3-[[2-(4-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide (PubChem CID 54821435) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is N-[3-[[2-(4-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[[2-(4-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide
PubChem CID54821435
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC NameN-[3-[[2-(4-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide
SMILESCCCCCCCOc1ccc(NCC(=O)Nc2cccc(NC(=O)C(C)C)c2)cc1
InChIInChI=1S/C25H35N3O3/c1-4-5-6-7-8-16-31-23-14-12-20(13-15-23)26-18-24(29)27-21-10-9-11-22(17-21)28-25(30)19(2)3/h9-15,17,19,26H,4-8,16,18H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyGRTQZZQATHZMRX-UHFFFAOYSA-N
XLogP5.68
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 ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide
CID 54829043
N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54821837
2-(3-heptoxyanilino)-N-(3-propan-2-yloxyphenyl)acetamide
CID 54828862
N-(3-heptoxyphenyl)-2-(4-methoxyanilino)acetamide
CID 54812359
N-(3-hexoxyphenyl)-2-(4-methoxyanilino)acetamide
CID 54812522
2-(4-butan-2-yloxyanilino)-N-(3-hexoxyphenyl)acetamide
CID 54830088
2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54821633
2-(4-butoxyanilino)-N-(3-propoxyphenyl)acetamide
CID 54820125
N-[3-[[2-[4-(2-phenoxyethoxy)anilino]acetyl]amino]phenyl]hexanamide
CID 54822717
2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 54829257
N-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide
CID 54839241
N-(3-acetamidophenyl)-2-(4-propoxyanilino)acetamide
CID 54822822

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[[2-(4-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide (CID 54821435) is N-[3-[[2-(4-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[[2-(4-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[[2-(4-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide is CCCCCCCOc1ccc(NCC(=O)Nc2cccc(NC(=O)C(C)C)c2)cc1.
What is the InChIKey of N-[3-[[2-(4-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide?
The InChIKey is GRTQZZQATHZMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-4-5-6-7-8-16-31-23-14-12-20(13-15-23)26-18-24(29)27-21-10-9-11-22(17-21)28-25(30)19(2)3/h9-15,17,19,26H,4-8,16,18H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-[[2-(4-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide?
N-[3-[[2-(4-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide has a molecular weight of 425.57 g/mol, XLogP of 5.68, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 54821435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).