benzyl 4-(hexan-3-ylcarbamoylamino)hexanoate

C20H32N2O3 — CID 91541011

IUPACbenzyl 4-(hexan-3-ylcarbamoylamino)hexanoate
SMILESCCCC(CC)NC(=O)NC(CC)CCC(=O)OCc1ccccc1
InChIInChI=1S/C20H32N2O3/c1-4-10-17(5-2)21-20(24)22-18(6-3)13-14-19(23)25-15-16-11-8-7-9-12-16/h7-9,11-12,17-18H,4-6,10,13-15H2,1-3H3,(H2,21,22,24)
InChIKeyHQICFUVZCFHNFY-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.17
Rot. Bonds11

About benzyl 4-(hexan-3-ylcarbamoylamino)hexanoate

benzyl 4-(hexan-3-ylcarbamoylamino)hexanoate (PubChem CID 91541011) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is benzyl 4-(hexan-3-ylcarbamoylamino)hexanoate.

Molecular Properties

Compound Namebenzyl 4-(hexan-3-ylcarbamoylamino)hexanoate
PubChem CID91541011
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Namebenzyl 4-(hexan-3-ylcarbamoylamino)hexanoate
SMILESCCCC(CC)NC(=O)NC(CC)CCC(=O)OCc1ccccc1
InChIInChI=1S/C20H32N2O3/c1-4-10-17(5-2)21-20(24)22-18(6-3)13-14-19(23)25-15-16-11-8-7-9-12-16/h7-9,11-12,17-18H,4-6,10,13-15H2,1-3H3,(H2,21,22,24)
InChIKeyHQICFUVZCFHNFY-UHFFFAOYSA-N
XLogP4.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-hexan-3-yl-2-phenylacetamide
CID 129166933
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
dibenzyl (2S)-2-[[(2S)-1-benzylperoxy-5-oxo-5-phenylmethoxypentan-2-yl]carbamoylamino]pentanedioate
CID 89259689
benzyl (4S)-4-amino-5-oxo-5-(propylamino)pentanoate
CID 143979155
benzyl 4-amino-5-oxooctanoate
CID 123170480
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate
CID 22814955
benzyl (4S)-4-fluoropentanoate
CID 162416936
dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane
CID 144671216
benzyl butanoate;propanoic acid
CID 175271849
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(hexan-3-ylcarbamoylamino)hexanoate?
The IUPAC name of benzyl 4-(hexan-3-ylcarbamoylamino)hexanoate (CID 91541011) is benzyl 4-(hexan-3-ylcarbamoylamino)hexanoate.
What is the SMILES notation for benzyl 4-(hexan-3-ylcarbamoylamino)hexanoate?
The canonical SMILES for benzyl 4-(hexan-3-ylcarbamoylamino)hexanoate is CCCC(CC)NC(=O)NC(CC)CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(hexan-3-ylcarbamoylamino)hexanoate?
The InChIKey is HQICFUVZCFHNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-4-10-17(5-2)21-20(24)22-18(6-3)13-14-19(23)25-15-16-11-8-7-9-12-16/h7-9,11-12,17-18H,4-6,10,13-15H2,1-3H3,(H2,21,22,24).
What are the key properties of benzyl 4-(hexan-3-ylcarbamoylamino)hexanoate?
benzyl 4-(hexan-3-ylcarbamoylamino)hexanoate has a molecular weight of 348.49 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(hexan-3-ylcarbamoylamino)hexanoate is sourced from PubChem (CID 91541011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).