2-amino-N'-[4-(4-methylphenyl)butanoyl]heptanediamide

C18H27N3O3 — CID 168749198

IUPAC2-amino-N'-[4-(4-methylphenyl)butanoyl]heptanediamide
SMILESCc1ccc(CCCC(=O)NC(=O)CCCCC(N)C(N)=O)cc1
InChIInChI=1S/C18H27N3O3/c1-13-9-11-14(12-10-13)5-4-8-17(23)21-16(22)7-3-2-6-15(19)18(20)24/h9-12,15H,2-8,19H2,1H3,(H2,20,24)(H,21,22,23)
InChIKeyCPCUPMYEWWFAHG-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.33
Rot. Bonds10

About 2-amino-N'-[4-(4-methylphenyl)butanoyl]heptanediamide

2-amino-N'-[4-(4-methylphenyl)butanoyl]heptanediamide (PubChem CID 168749198) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-amino-N'-[4-(4-methylphenyl)butanoyl]heptanediamide.

Molecular Properties

Compound Name2-amino-N'-[4-(4-methylphenyl)butanoyl]heptanediamide
PubChem CID168749198
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name2-amino-N'-[4-(4-methylphenyl)butanoyl]heptanediamide
SMILESCc1ccc(CCCC(=O)NC(=O)CCCCC(N)C(N)=O)cc1
InChIInChI=1S/C18H27N3O3/c1-13-9-11-14(12-10-13)5-4-8-17(23)21-16(22)7-3-2-6-15(19)18(20)24/h9-12,15H,2-8,19H2,1H3,(H2,20,24)(H,21,22,23)
InChIKeyCPCUPMYEWWFAHG-UHFFFAOYSA-N
XLogP1.33
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.33
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-[4-(4-methylphenyl)butanoyl]heptanediamide?
The IUPAC name of 2-amino-N'-[4-(4-methylphenyl)butanoyl]heptanediamide (CID 168749198) is 2-amino-N'-[4-(4-methylphenyl)butanoyl]heptanediamide.
What is the SMILES notation for 2-amino-N'-[4-(4-methylphenyl)butanoyl]heptanediamide?
The canonical SMILES for 2-amino-N'-[4-(4-methylphenyl)butanoyl]heptanediamide is Cc1ccc(CCCC(=O)NC(=O)CCCCC(N)C(N)=O)cc1.
What is the InChIKey of 2-amino-N'-[4-(4-methylphenyl)butanoyl]heptanediamide?
The InChIKey is CPCUPMYEWWFAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13-9-11-14(12-10-13)5-4-8-17(23)21-16(22)7-3-2-6-15(19)18(20)24/h9-12,15H,2-8,19H2,1H3,(H2,20,24)(H,21,22,23).
What are the key properties of 2-amino-N'-[4-(4-methylphenyl)butanoyl]heptanediamide?
2-amino-N'-[4-(4-methylphenyl)butanoyl]heptanediamide has a molecular weight of 333.43 g/mol, XLogP of 1.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-[4-(4-methylphenyl)butanoyl]heptanediamide is sourced from PubChem (CID 168749198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).