N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide

C26H34N4O4 — CID 28642999

IUPACN,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide
SMILESNC(=O)CCN(Cc1ccccc1)C(=O)CCCCC(=O)N(CCC(N)=O)Cc1ccccc1
InChIInChI=1S/C26H34N4O4/c27-23(31)15-17-29(19-21-9-3-1-4-10-21)25(33)13-7-8-14-26(34)30(18-16-24(28)32)20-22-11-5-2-6-12-22/h1-6,9-12H,7-8,13-20H2,(H2,27,31)(H2,28,32)
InChIKeyBSIAVCZJQIUKPP-UHFFFAOYSA-N
MW466.58 g/mol
LogP2.36
Rot. Bonds15

About N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide

N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide (PubChem CID 28642999) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide.

Molecular Properties

Compound NameN,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide
PubChem CID28642999
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC NameN,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide
SMILESNC(=O)CCN(Cc1ccccc1)C(=O)CCCCC(=O)N(CCC(N)=O)Cc1ccccc1
InChIInChI=1S/C26H34N4O4/c27-23(31)15-17-29(19-21-9-3-1-4-10-21)25(33)13-7-8-14-26(34)30(18-16-24(28)32)20-22-11-5-2-6-12-22/h1-6,9-12H,7-8,13-20H2,(H2,27,31)(H2,28,32)
InChIKeyBSIAVCZJQIUKPP-UHFFFAOYSA-N
XLogP2.36
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.36
H-Bond Donors ≤ 52
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-amino-3-oxopropyl)-N-benzyl-5-bromopentanamide
CID 107909271
5-[(3-amino-3-oxopropyl)-benzylamino]-5-oxopentanoic acid
CID 28642443
N',N'-dibenzylbutanediamide
CID 101024490
1-N,4-N-bis(3-amino-3-oxopropyl)-1-N,4-N-dibenzylbenzene-1,4-dicarboxamide
CID 28642997
N-benzyl-5-hydroxy-N-(2-hydroxyethyl)pentanamide
CID 79191990
N-(3-amino-3-sulfanylidenepropyl)-N-benzylpentanamide
CID 82103781
3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanamide
CID 115949721
6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
CID 60948107
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
6-[benzyl(propyl)amino]-6-oxohexanoic acid
CID 43579947
3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide
CID 154136275
3-[benzyl(prop-2-enoyl)amino]propanamide
CID 54875316

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide?
The IUPAC name of N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide (CID 28642999) is N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide.
What is the SMILES notation for N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide?
The canonical SMILES for N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide is NC(=O)CCN(Cc1ccccc1)C(=O)CCCCC(=O)N(CCC(N)=O)Cc1ccccc1.
What is the InChIKey of N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide?
The InChIKey is BSIAVCZJQIUKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c27-23(31)15-17-29(19-21-9-3-1-4-10-21)25(33)13-7-8-14-26(34)30(18-16-24(28)32)20-22-11-5-2-6-12-22/h1-6,9-12H,7-8,13-20H2,(H2,27,31)(H2,28,32).
What are the key properties of N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide?
N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide has a molecular weight of 466.58 g/mol, XLogP of 2.36, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide is sourced from PubChem (CID 28642999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).