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

C25H35N3O3 — CID 54829043

IUPACN-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide
SMILESCCCCCCCOc1cccc(NCC(=O)Nc2ccc(NC(=O)C(C)C)cc2)c1
InChIInChI=1S/C25H35N3O3/c1-4-5-6-7-8-16-31-23-11-9-10-22(17-23)26-18-24(29)27-20-12-14-21(15-13-20)28-25(30)19(2)3/h9-15,17,19,26H,4-8,16,18H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyJUDZSKGOVATWOG-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.68
Rot. Bonds13

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

N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide (PubChem CID 54829043) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide
PubChem CID54829043
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC NameN-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide
SMILESCCCCCCCOc1cccc(NCC(=O)Nc2ccc(NC(=O)C(C)C)cc2)c1
InChIInChI=1S/C25H35N3O3/c1-4-5-6-7-8-16-31-23-11-9-10-22(17-23)26-18-24(29)27-20-12-14-21(15-13-20)28-25(30)19(2)3/h9-15,17,19,26H,4-8,16,18H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyJUDZSKGOVATWOG-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-(4-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide
CID 54821435
2-(3-heptoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 54829257
2-(3-heptoxyanilino)-N-(3-propan-2-yloxyphenyl)acetamide
CID 54828862
N-(4-ethoxyphenyl)-2-(3-heptoxyanilino)acetamide
CID 54829289
N-(4-heptoxyphenyl)-2-[3-(2-methoxyethoxy)anilino]acetamide
CID 54829489
N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54821837
2-(3-chloroanilino)-N-(3-heptoxyphenyl)acetamide
CID 54809292
N-[4-[[2-(3-ethoxyanilino)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
CID 54830764
N-(3-acetamidophenyl)-2-(3-heptoxyanilino)acetamide
CID 54829112
N-(4-butoxyphenyl)-2-[3-(3-methylbutoxy)anilino]acetamide
CID 54824951
2-(3-butoxyanilino)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 54824959
2-(3-hexoxyanilino)-N-(4-prop-2-enoxyphenyl)acetamide
CID 54823633

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide (CID 54829043) is N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide is CCCCCCCOc1cccc(NCC(=O)Nc2ccc(NC(=O)C(C)C)cc2)c1.
What is the InChIKey of N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide?
The InChIKey is JUDZSKGOVATWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-4-5-6-7-8-16-31-23-11-9-10-22(17-23)26-18-24(29)27-20-12-14-21(15-13-20)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-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide?
N-[4-[[2-(3-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-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 54829043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).