4-[6-(diethylamino)-4-ethyl-6-methyl-1,4-diazepan-1-yl]pentanoic acid

C17H35N3O2 — CID 58599837

IUPAC4-[6-(diethylamino)-4-ethyl-6-methyl-1,4-diazepan-1-yl]pentanoic acid
SMILESCCN1CCN(C(C)CCC(=O)O)CC(C)(N(CC)CC)C1
InChIInChI=1S/C17H35N3O2/c1-6-18-11-12-19(15(4)9-10-16(21)22)14-17(5,13-18)20(7-2)8-3/h15H,6-14H2,1-5H3,(H,21,22)
InChIKeyVACFBUDJPNKELB-UHFFFAOYSA-N
MW313.49 g/mol
LogP1.98
Rot. Bonds8

About 4-[6-(diethylamino)-4-ethyl-6-methyl-1,4-diazepan-1-yl]pentanoic acid

4-[6-(diethylamino)-4-ethyl-6-methyl-1,4-diazepan-1-yl]pentanoic acid (PubChem CID 58599837) has the molecular formula C17H35N3O2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 4-[6-(diethylamino)-4-ethyl-6-methyl-1,4-diazepan-1-yl]pentanoic acid.

Molecular Properties

Compound Name4-[6-(diethylamino)-4-ethyl-6-methyl-1,4-diazepan-1-yl]pentanoic acid
PubChem CID58599837
Molecular FormulaC17H35N3O2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC Name4-[6-(diethylamino)-4-ethyl-6-methyl-1,4-diazepan-1-yl]pentanoic acid
SMILESCCN1CCN(C(C)CCC(=O)O)CC(C)(N(CC)CC)C1
InChIInChI=1S/C17H35N3O2/c1-6-18-11-12-19(15(4)9-10-16(21)22)14-17(5,13-18)20(7-2)8-3/h15H,6-14H2,1-5H3,(H,21,22)
InChIKeyVACFBUDJPNKELB-UHFFFAOYSA-N
XLogP1.98
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,3-dipropylazetidin-1-yl)pentanoic acid
CID 79695411
3-(4-ethylpiperazin-1-yl)butanoic acid
CID 43537206
1-ethyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984242
4-(4-butylpiperidin-1-yl)pentanoic acid
CID 174440246
4-[(4-ethylpiperazine-1-carbonyl)-propan-2-ylamino]butanoic acid
CID 61189767
(4R)-4-(dimethylamino)pentanoic acid
CID 92669584
4-(dimethylamino)pentanoic acid
CID 18442969
2-[[1,4-bis[[ethyl(hydroxy)phosphoryl]methyl]-6-methyl-1,4-diazepan-6-yl]-(carboxymethyl)amino]acetic acid
CID 102434260
2-(4-octan-2-ylpiperazin-1-yl)acetic acid
CID 65055294
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanoic acid
CID 62213634
2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid
CID 22683944
4-(4-butan-2-ylpiperazin-1-yl)pentanehydrazide
CID 63573948

Frequently Asked Questions

What is the IUPAC name of 4-[6-(diethylamino)-4-ethyl-6-methyl-1,4-diazepan-1-yl]pentanoic acid?
The IUPAC name of 4-[6-(diethylamino)-4-ethyl-6-methyl-1,4-diazepan-1-yl]pentanoic acid (CID 58599837) is 4-[6-(diethylamino)-4-ethyl-6-methyl-1,4-diazepan-1-yl]pentanoic acid.
What is the SMILES notation for 4-[6-(diethylamino)-4-ethyl-6-methyl-1,4-diazepan-1-yl]pentanoic acid?
The canonical SMILES for 4-[6-(diethylamino)-4-ethyl-6-methyl-1,4-diazepan-1-yl]pentanoic acid is CCN1CCN(C(C)CCC(=O)O)CC(C)(N(CC)CC)C1.
What is the InChIKey of 4-[6-(diethylamino)-4-ethyl-6-methyl-1,4-diazepan-1-yl]pentanoic acid?
The InChIKey is VACFBUDJPNKELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2/c1-6-18-11-12-19(15(4)9-10-16(21)22)14-17(5,13-18)20(7-2)8-3/h15H,6-14H2,1-5H3,(H,21,22).
What are the key properties of 4-[6-(diethylamino)-4-ethyl-6-methyl-1,4-diazepan-1-yl]pentanoic acid?
4-[6-(diethylamino)-4-ethyl-6-methyl-1,4-diazepan-1-yl]pentanoic acid has a molecular weight of 313.49 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(diethylamino)-4-ethyl-6-methyl-1,4-diazepan-1-yl]pentanoic acid is sourced from PubChem (CID 58599837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).