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

C26H57N3O — CID 144715728

IUPACheptane;N-[2-(3-methylbutylamino)ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine
SMILESC=C(CCC)NC(C)C.CCCC(=O)NCCNCCC(C)C.CCCCCCC
InChIInChI=1S/C11H24N2O.C8H17N.C7H16/c1-4-5-11(14)13-9-8-12-7-6-10(2)3;1-5-6-8(4)9-7(2)3;1-3-5-7-6-4-2/h10,12H,4-9H2,1-3H3,(H,13,14);7,9H,4-6H2,1-3H3;3-7H2,1-2H3
InChIKeyKVKDSMBUCHHENF-UHFFFAOYSA-N
MW427.76 g/mol
LogP6.81
Rot. Bonds16

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

heptane;N-[2-(3-methylbutylamino)ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine (PubChem CID 144715728) has the molecular formula C26H57N3O and a molecular weight of 427.76 g/mol. Its IUPAC name is heptane;N-[2-(3-methylbutylamino)ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine.

Molecular Properties

Compound Nameheptane;N-[2-(3-methylbutylamino)ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine
PubChem CID144715728
Molecular FormulaC26H57N3O
Molecular Weight427.76 g/mol
Exact Mass427.45
IUPAC Nameheptane;N-[2-(3-methylbutylamino)ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine
SMILESC=C(CCC)NC(C)C.CCCC(=O)NCCNCCC(C)C.CCCCCCC
InChIInChI=1S/C11H24N2O.C8H17N.C7H16/c1-4-5-11(14)13-9-8-12-7-6-10(2)3;1-5-6-8(4)9-7(2)3;1-3-5-7-6-4-2/h10,12H,4-9H2,1-3H3,(H,13,14);7,9H,4-6H2,1-3H3;3-7H2,1-2H3
InChIKeyKVKDSMBUCHHENF-UHFFFAOYSA-N
XLogP6.81
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.76
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 heptane;N-[2-(3-methylbutylamino)ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine?
The IUPAC name of heptane;N-[2-(3-methylbutylamino)ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine (CID 144715728) is heptane;N-[2-(3-methylbutylamino)ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine.
What is the SMILES notation for heptane;N-[2-(3-methylbutylamino)ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine?
The canonical SMILES for heptane;N-[2-(3-methylbutylamino)ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine is C=C(CCC)NC(C)C.CCCC(=O)NCCNCCC(C)C.CCCCCCC.
What is the InChIKey of heptane;N-[2-(3-methylbutylamino)ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine?
The InChIKey is KVKDSMBUCHHENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O.C8H17N.C7H16/c1-4-5-11(14)13-9-8-12-7-6-10(2)3;1-5-6-8(4)9-7(2)3;1-3-5-7-6-4-2/h10,12H,4-9H2,1-3H3,(H,13,14);7,9H,4-6H2,1-3H3;3-7H2,1-2H3.
What are the key properties of heptane;N-[2-(3-methylbutylamino)ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine?
heptane;N-[2-(3-methylbutylamino)ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine has a molecular weight of 427.76 g/mol, XLogP of 6.81, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;N-[2-(3-methylbutylamino)ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine is sourced from PubChem (CID 144715728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).