heptane;N-[2-[methyl(3-methylbutyl)amino]ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine

C27H59N3O — CID 144715712

IUPACheptane;N-[2-[methyl(3-methylbutyl)amino]ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine
SMILESC=C(CCC)NC(C)C.CCCC(=O)NCCN(C)CCC(C)C.CCCCCCC
InChIInChI=1S/C12H26N2O.C8H17N.C7H16/c1-5-6-12(15)13-8-10-14(4)9-7-11(2)3;1-5-6-8(4)9-7(2)3;1-3-5-7-6-4-2/h11H,5-10H2,1-4H3,(H,13,15);7,9H,4-6H2,1-3H3;3-7H2,1-2H3
InChIKeyIYVRAPQKUQQSSB-UHFFFAOYSA-N
MW441.79 g/mol
LogP7.16
Rot. Bonds16

About heptane;N-[2-[methyl(3-methylbutyl)amino]ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine

heptane;N-[2-[methyl(3-methylbutyl)amino]ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine (PubChem CID 144715712) has the molecular formula C27H59N3O and a molecular weight of 441.79 g/mol. Its IUPAC name is heptane;N-[2-[methyl(3-methylbutyl)amino]ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine.

Molecular Properties

Compound Nameheptane;N-[2-[methyl(3-methylbutyl)amino]ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine
PubChem CID144715712
Molecular FormulaC27H59N3O
Molecular Weight441.79 g/mol
Exact Mass441.47
IUPAC Nameheptane;N-[2-[methyl(3-methylbutyl)amino]ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine
SMILESC=C(CCC)NC(C)C.CCCC(=O)NCCN(C)CCC(C)C.CCCCCCC
InChIInChI=1S/C12H26N2O.C8H17N.C7H16/c1-5-6-12(15)13-8-10-14(4)9-7-11(2)3;1-5-6-8(4)9-7(2)3;1-3-5-7-6-4-2/h11H,5-10H2,1-4H3,(H,13,15);7,9H,4-6H2,1-3H3;3-7H2,1-2H3
InChIKeyIYVRAPQKUQQSSB-UHFFFAOYSA-N
XLogP7.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptane;N-[2-[methyl(3-methylbutyl)amino]ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of heptane;N-[2-[methyl(3-methylbutyl)amino]ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine?
The IUPAC name of heptane;N-[2-[methyl(3-methylbutyl)amino]ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine (CID 144715712) is heptane;N-[2-[methyl(3-methylbutyl)amino]ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine.
What is the SMILES notation for heptane;N-[2-[methyl(3-methylbutyl)amino]ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine?
The canonical SMILES for heptane;N-[2-[methyl(3-methylbutyl)amino]ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine is C=C(CCC)NC(C)C.CCCC(=O)NCCN(C)CCC(C)C.CCCCCCC.
What is the InChIKey of heptane;N-[2-[methyl(3-methylbutyl)amino]ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine?
The InChIKey is IYVRAPQKUQQSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O.C8H17N.C7H16/c1-5-6-12(15)13-8-10-14(4)9-7-11(2)3;1-5-6-8(4)9-7(2)3;1-3-5-7-6-4-2/h11H,5-10H2,1-4H3,(H,13,15);7,9H,4-6H2,1-3H3;3-7H2,1-2H3.
What are the key properties of heptane;N-[2-[methyl(3-methylbutyl)amino]ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine?
heptane;N-[2-[methyl(3-methylbutyl)amino]ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine has a molecular weight of 441.79 g/mol, XLogP of 7.16, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;N-[2-[methyl(3-methylbutyl)amino]ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine is sourced from PubChem (CID 144715712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).