benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate

C21H33N3O4 — CID 177028190

IUPACbenzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCCNC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H33N3O4/c1-21(2,3)28-20(26)24-18-11-9-17(10-12-18)22-13-14-23-19(25)27-15-16-7-5-4-6-8-16/h4-8,17-18,22H,9-15H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyKQGNOVKENMTLHG-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.34
Rot. Bonds7

About benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate

benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate (PubChem CID 177028190) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
PubChem CID177028190
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Namebenzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCCNC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H33N3O4/c1-21(2,3)28-20(26)24-18-11-9-17(10-12-18)22-13-14-23-19(25)27-15-16-7-5-4-6-8-16/h4-8,17-18,22H,9-15H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyKQGNOVKENMTLHG-UHFFFAOYSA-N
XLogP3.34
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclobutyl]carbamate
CID 107241414
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
CID 146599653
tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate
CID 167091282
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]carbamate
CID 176911085
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate
CID 11568245
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate (CID 177028190) is benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NCCNC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate?
The InChIKey is KQGNOVKENMTLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-21(2,3)28-20(26)24-18-11-9-17(10-12-18)22-13-14-23-19(25)27-15-16-7-5-4-6-8-16/h4-8,17-18,22H,9-15H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate?
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate has a molecular weight of 391.51 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate is sourced from PubChem (CID 177028190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).