2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide

C16H32N4O2 — CID 120564514

IUPAC2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)CCC(C)N)CC1
InChIInChI=1S/C16H32N4O2/c1-4-19(5-2)16(22)13-18-9-6-10-20(12-11-18)15(21)8-7-14(3)17/h14H,4-13,17H2,1-3H3
InChIKeyYTPIWBMURPTONW-UHFFFAOYSA-N
MW312.46 g/mol
LogP0.52
Rot. Bonds7

About 2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide

2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide (PubChem CID 120564514) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
PubChem CID120564514
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Name2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)CCC(C)N)CC1
InChIInChI=1S/C16H32N4O2/c1-4-19(5-2)16(22)13-18-9-6-10-20(12-11-18)15(21)8-7-14(3)17/h14H,4-13,17H2,1-3H3
InChIKeyYTPIWBMURPTONW-UHFFFAOYSA-N
XLogP0.52
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2S)-2-amino-4-methylpentanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 119844101
2-[4-(6-acetamidohexanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55603367
N-[2-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 52600596
2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]-N,N-diethylacetamide
CID 14434735
2-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 43253014
4-amino-1-[4-[2-(diethylamino)acetyl]piperazin-1-yl]pentan-1-one;dihydrochloride
CID 120565339
N,N-diethyl-2-[4-[4-(methylamino)butanoyl]piperazin-1-yl]acetamide
CID 119837474
2-[4-[4-(4-ethoxyphenyl)-4-oxobutanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55642249
N,N-diethyl-2-[4-[4-(methylamino)butanoyl]piperazin-1-yl]acetamide;dihydrochloride
CID 119837473
2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid
CID 82011803
2-[4-[3-(2,4-dichlorophenyl)propanoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55642380
2-[4-(2-amino-3-phenylpropanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 119844043

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide (CID 120564514) is 2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1CCCN(C(=O)CCC(C)N)CC1.
What is the InChIKey of 2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The InChIKey is YTPIWBMURPTONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-4-19(5-2)16(22)13-18-9-6-10-20(12-11-18)15(21)8-7-14(3)17/h14H,4-13,17H2,1-3H3.
What are the key properties of 2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide?
2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide has a molecular weight of 312.46 g/mol, XLogP of 0.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 120564514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).