benzyl 2-[(5-methylheptan-3-ylamino)methyl]morpholine-4-carboxylate

C21H34N2O3 — CID 107254875

IUPACbenzyl 2-[(5-methylheptan-3-ylamino)methyl]morpholine-4-carboxylate
SMILESCCC(C)CC(CC)NCC1CN(C(=O)OCc2ccccc2)CCO1
InChIInChI=1S/C21H34N2O3/c1-4-17(3)13-19(5-2)22-14-20-15-23(11-12-25-20)21(24)26-16-18-9-7-6-8-10-18/h6-10,17,19-20,22H,4-5,11-16H2,1-3H3
InChIKeyGVIJBWZAJYIEJO-UHFFFAOYSA-N
MW362.51 g/mol
LogP3.83
Rot. Bonds9

About benzyl 2-[(5-methylheptan-3-ylamino)methyl]morpholine-4-carboxylate

benzyl 2-[(5-methylheptan-3-ylamino)methyl]morpholine-4-carboxylate (PubChem CID 107254875) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is benzyl 2-[(5-methylheptan-3-ylamino)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(5-methylheptan-3-ylamino)methyl]morpholine-4-carboxylate
PubChem CID107254875
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Namebenzyl 2-[(5-methylheptan-3-ylamino)methyl]morpholine-4-carboxylate
SMILESCCC(C)CC(CC)NCC1CN(C(=O)OCc2ccccc2)CCO1
InChIInChI=1S/C21H34N2O3/c1-4-17(3)13-19(5-2)22-14-20-15-23(11-12-25-20)21(24)26-16-18-9-7-6-8-10-18/h6-10,17,19-20,22H,4-5,11-16H2,1-3H3
InChIKeyGVIJBWZAJYIEJO-UHFFFAOYSA-N
XLogP3.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[[1-(oxolan-3-yl)ethylamino]methyl]morpholine-4-carboxylate
CID 107254776
benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406
benzyl 2-[[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]methyl]morpholine-4-carboxylate
CID 107254761
benzyl 2-[(2,2-dimethylpropylamino)methyl]morpholine-4-carboxylate
CID 107254724
benzyl (2S)-2-(ethoxymethyl)morpholine-4-carboxylate
CID 175632002
benzyl 2-[(oxan-4-ylmethylamino)methyl]morpholine-4-carboxylate
CID 107255000
benzyl (2S)-2-[[(2R)-2-ethyl-4-hydroxybutyl]sulfamoylmethyl]morpholine-4-carboxylate
CID 124889486
benzyl (2S)-2-[(1R)-1-(benzylamino)ethyl]morpholine-4-carboxylate
CID 97353124
benzyl 2-[[(3-methylcyclopentyl)amino]methyl]morpholine-4-carboxylate
CID 107254987
benzyl 2-[[(3-methoxy-3-methylbutyl)amino]methyl]morpholine-4-carboxylate
CID 107254946
benzyl 2-(1-hydroxyethyl)morpholine-4-carboxylate
CID 18354365
benzyl (2S)-2-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]sulfamoylmethyl]morpholine-4-carboxylate
CID 124729039

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(5-methylheptan-3-ylamino)methyl]morpholine-4-carboxylate?
The IUPAC name of benzyl 2-[(5-methylheptan-3-ylamino)methyl]morpholine-4-carboxylate (CID 107254875) is benzyl 2-[(5-methylheptan-3-ylamino)methyl]morpholine-4-carboxylate.
What is the SMILES notation for benzyl 2-[(5-methylheptan-3-ylamino)methyl]morpholine-4-carboxylate?
The canonical SMILES for benzyl 2-[(5-methylheptan-3-ylamino)methyl]morpholine-4-carboxylate is CCC(C)CC(CC)NCC1CN(C(=O)OCc2ccccc2)CCO1.
What is the InChIKey of benzyl 2-[(5-methylheptan-3-ylamino)methyl]morpholine-4-carboxylate?
The InChIKey is GVIJBWZAJYIEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-4-17(3)13-19(5-2)22-14-20-15-23(11-12-25-20)21(24)26-16-18-9-7-6-8-10-18/h6-10,17,19-20,22H,4-5,11-16H2,1-3H3.
What are the key properties of benzyl 2-[(5-methylheptan-3-ylamino)methyl]morpholine-4-carboxylate?
benzyl 2-[(5-methylheptan-3-ylamino)methyl]morpholine-4-carboxylate has a molecular weight of 362.51 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(5-methylheptan-3-ylamino)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 107254875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).