benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate

C21H32F3N3O4 — CID 156823818

IUPACbenzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCNC(=O)OCc1ccccc1)CC(F)(F)F
InChIInChI=1S/C21H32F3N3O4/c1-20(2,3)31-19(29)26-12-8-14-27(16-21(22,23)24)13-7-11-25-18(28)30-15-17-9-5-4-6-10-17/h4-6,9-10H,7-8,11-16H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyMFOMEVKKTVXTRC-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.08
Rot. Bonds11

About benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate

benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate (PubChem CID 156823818) has the molecular formula C21H32F3N3O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
PubChem CID156823818
Molecular FormulaC21H32F3N3O4
Molecular Weight447.50 g/mol
Exact Mass447.23
IUPAC Namebenzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCNC(=O)OCc1ccccc1)CC(F)(F)F
InChIInChI=1S/C21H32F3N3O4/c1-20(2,3)31-19(29)26-12-8-14-27(16-21(22,23)24)13-7-11-25-18(28)30-15-17-9-5-4-6-10-17/h4-6,9-10H,7-8,11-16H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyMFOMEVKKTVXTRC-UHFFFAOYSA-N
XLogP4.08
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
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-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[3-(diethylamino)propyl]carbamate
CID 127503567
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 59367172
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane
CID 144943449
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
benzyl N-[2-[2-hydroxyethyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl]amino]ethyl]carbamate
CID 122450517
tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate
CID 46915573

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate?
The IUPAC name of benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate (CID 156823818) is benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(CCCNC(=O)OCc1ccccc1)CC(F)(F)F.
What is the InChIKey of benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate?
The InChIKey is MFOMEVKKTVXTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N3O4/c1-20(2,3)31-19(29)26-12-8-14-27(16-21(22,23)24)13-7-11-25-18(28)30-15-17-9-5-4-6-10-17/h4-6,9-10H,7-8,11-16H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate?
benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate has a molecular weight of 447.50 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate is sourced from PubChem (CID 156823818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).