benzyl 2-[cyclohexen-1-yl(methyl)amino]-4-methylpentanoate

C20H29NO2 — CID 57212324

IUPACbenzyl 2-[cyclohexen-1-yl(methyl)amino]-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCc1ccccc1)N(C)C1=CCCCC1
InChIInChI=1S/C20H29NO2/c1-16(2)14-19(21(3)18-12-8-5-9-13-18)20(22)23-15-17-10-6-4-7-11-17/h4,6-7,10-12,16,19H,5,8-9,13-15H2,1-3H3
InChIKeyUEHNHHGMGKPZIX-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.53
Rot. Bonds7

About benzyl 2-[cyclohexen-1-yl(methyl)amino]-4-methylpentanoate

benzyl 2-[cyclohexen-1-yl(methyl)amino]-4-methylpentanoate (PubChem CID 57212324) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is benzyl 2-[cyclohexen-1-yl(methyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl 2-[cyclohexen-1-yl(methyl)amino]-4-methylpentanoate
PubChem CID57212324
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Namebenzyl 2-[cyclohexen-1-yl(methyl)amino]-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCc1ccccc1)N(C)C1=CCCCC1
InChIInChI=1S/C20H29NO2/c1-16(2)14-19(21(3)18-12-8-5-9-13-18)20(22)23-15-17-10-6-4-7-11-17/h4,6-7,10-12,16,19H,5,8-9,13-15H2,1-3H3
InChIKeyUEHNHHGMGKPZIX-UHFFFAOYSA-N
XLogP4.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-[ethyl(methyl)amino]-4-methylpentanoate
CID 142105808
benzyl 2-[cyclopentylmethyl(methyl)amino]-4-methylpentanoate
CID 59978108
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)-N-hydroxycarbamate
CID 174607780
benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride
CID 158388388
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate
CID 59917292
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
benzyl (2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate
CID 46217033
benzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate
CID 58649444
3-(cyclohexen-1-yl)but-1-en-2-yloxymethylbenzene
CID 142096371
benzyl (2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 46176401
CID 87647467
CID 87647467

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[cyclohexen-1-yl(methyl)amino]-4-methylpentanoate?
The IUPAC name of benzyl 2-[cyclohexen-1-yl(methyl)amino]-4-methylpentanoate (CID 57212324) is benzyl 2-[cyclohexen-1-yl(methyl)amino]-4-methylpentanoate.
What is the SMILES notation for benzyl 2-[cyclohexen-1-yl(methyl)amino]-4-methylpentanoate?
The canonical SMILES for benzyl 2-[cyclohexen-1-yl(methyl)amino]-4-methylpentanoate is CC(C)CC(C(=O)OCc1ccccc1)N(C)C1=CCCCC1.
What is the InChIKey of benzyl 2-[cyclohexen-1-yl(methyl)amino]-4-methylpentanoate?
The InChIKey is UEHNHHGMGKPZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-16(2)14-19(21(3)18-12-8-5-9-13-18)20(22)23-15-17-10-6-4-7-11-17/h4,6-7,10-12,16,19H,5,8-9,13-15H2,1-3H3.
What are the key properties of benzyl 2-[cyclohexen-1-yl(methyl)amino]-4-methylpentanoate?
benzyl 2-[cyclohexen-1-yl(methyl)amino]-4-methylpentanoate has a molecular weight of 315.46 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[cyclohexen-1-yl(methyl)amino]-4-methylpentanoate is sourced from PubChem (CID 57212324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).