N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(butanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide

C25H43N5O2 — CID 11491247

IUPACN-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(butanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide
SMILESCCCC(=O)NC1(C(=O)NCCCNCCCCNCCCN)CCc2ccccc2C1
InChIInChI=1S/C25H43N5O2/c1-2-9-23(31)30-25(13-12-21-10-3-4-11-22(21)20-25)24(32)29-19-8-18-28-16-6-5-15-27-17-7-14-26/h3-4,10-11,27-28H,2,5-9,12-20,26H2,1H3,(H,29,32)(H,30,31)
InChIKeySZBBKBVEFNNLQZ-UHFFFAOYSA-N
MW445.65 g/mol
LogP1.64
Rot. Bonds16

About N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(butanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide

N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(butanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide (PubChem CID 11491247) has the molecular formula C25H43N5O2 and a molecular weight of 445.65 g/mol. Its IUPAC name is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(butanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(butanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide
PubChem CID11491247
Molecular FormulaC25H43N5O2
Molecular Weight445.65 g/mol
Exact Mass445.34
IUPAC NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(butanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide
SMILESCCCC(=O)NC1(C(=O)NCCCNCCCCNCCCN)CCc2ccccc2C1
InChIInChI=1S/C25H43N5O2/c1-2-9-23(31)30-25(13-12-21-10-3-4-11-22(21)20-25)24(32)29-19-8-18-28-16-6-5-15-27-17-7-14-26/h3-4,10-11,27-28H,2,5-9,12-20,26H2,1H3,(H,29,32)(H,30,31)
InChIKeySZBBKBVEFNNLQZ-UHFFFAOYSA-N
XLogP1.64
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(butanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide?
The IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(butanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide (CID 11491247) is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(butanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(butanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide?
The canonical SMILES for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(butanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide is CCCC(=O)NC1(C(=O)NCCCNCCCCNCCCN)CCc2ccccc2C1.
What is the InChIKey of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(butanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide?
The InChIKey is SZBBKBVEFNNLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O2/c1-2-9-23(31)30-25(13-12-21-10-3-4-11-22(21)20-25)24(32)29-19-8-18-28-16-6-5-15-27-17-7-14-26/h3-4,10-11,27-28H,2,5-9,12-20,26H2,1H3,(H,29,32)(H,30,31).
What are the key properties of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(butanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide?
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(butanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide has a molecular weight of 445.65 g/mol, XLogP of 1.64, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(butanoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide is sourced from PubChem (CID 11491247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).