tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate

C17H26N2O5 — CID 46915573

IUPACtert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate
SMILESCN(OCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O5/c1-17(2,3)24-16(21)19(4)23-12-8-11-18-15(20)22-13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3,(H,18,20)
InChIKeySDVCSZLHVLVGAV-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.10
Rot. Bonds7

About tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate

tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate (PubChem CID 46915573) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate
PubChem CID46915573
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Nametert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate
SMILESCN(OCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O5/c1-17(2,3)24-16(21)19(4)23-12-8-11-18-15(20)22-13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3,(H,18,20)
InChIKeySDVCSZLHVLVGAV-UHFFFAOYSA-N
XLogP3.10
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
tert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate
CID 129232106
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
tert-butyl 2-amino-2-[methoxy(methyl)carbamoyl]-6-(phenylmethoxycarbonylamino)hexanoate
CID 57202383
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate
CID 11234845
ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 175793762
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
CID 156823818
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate (CID 46915573) is tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate is CN(OCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate?
The InChIKey is SDVCSZLHVLVGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-17(2,3)24-16(21)19(4)23-12-8-11-18-15(20)22-13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate?
tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate has a molecular weight of 338.40 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate is sourced from PubChem (CID 46915573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).