benzyl N-[1-[butoxy(propylamino)phosphoryl]ethyl]carbamate

C17H29N2O4P — CID 44574862

IUPACbenzyl N-[1-[butoxy(propylamino)phosphoryl]ethyl]carbamate
SMILESCCCCOP(=O)(NCCC)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H29N2O4P/c1-4-6-13-23-24(21,18-12-5-2)15(3)19-17(20)22-14-16-10-8-7-9-11-16/h7-11,15H,4-6,12-14H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyIOYMPWQDMZBKRA-UHFFFAOYSA-N
MW356.40 g/mol
LogP4.27
Rot. Bonds11

About benzyl N-[1-[butoxy(propylamino)phosphoryl]ethyl]carbamate

benzyl N-[1-[butoxy(propylamino)phosphoryl]ethyl]carbamate (PubChem CID 44574862) has the molecular formula C17H29N2O4P and a molecular weight of 356.40 g/mol. Its IUPAC name is benzyl N-[1-[butoxy(propylamino)phosphoryl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[butoxy(propylamino)phosphoryl]ethyl]carbamate
PubChem CID44574862
Molecular FormulaC17H29N2O4P
Molecular Weight356.40 g/mol
Exact Mass356.19
IUPAC Namebenzyl N-[1-[butoxy(propylamino)phosphoryl]ethyl]carbamate
SMILESCCCCOP(=O)(NCCC)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H29N2O4P/c1-4-6-13-23-24(21,18-12-5-2)15(3)19-17(20)22-14-16-10-8-7-9-11-16/h7-11,15H,4-6,12-14H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyIOYMPWQDMZBKRA-UHFFFAOYSA-N
XLogP4.27
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyl Cyanomethylcarbamate
CID 244143
[[N-(Benzyloxycarbonyl)Amino]Methyl]Phosphate
CID 1950
[(2-{[(Benzyloxy)carbonyl]amino}acetamido)methyl](methyl)sulfanylidenephosphinous acid
CID 24971441
({[(Benzyloxy)carbonyl]amino}methyl)(methyl)phosphinic acid
CID 13101397
Diphenyl 1-(cbz-amino)isobutylphosphonate
CID 564039
benzyl N-(3-aminopropyl)carbamate hydrochloride
CID 13196227
N-Carbobenzoxy-1,6-diaminohexane Hydrochloride
CID 13196229
benzyl N-(prop-2-en-1-yl)carbamate
CID 562279
Methyl 2-{[(benzyloxy)carbonyl]amino}-2-(dimethyl phosphono)acetate
CID 2734718
Methyl 2-(((benzyloxy)carbonyl)amino)-2-(diethyl phosphono)acetate
CID 11068333
benzylN-(2-methylpropyl)carbamate
CID 14568365
N-(1-amino-4-methyl-1-oxopentan-2-yl)-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
CID 44287585

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[butoxy(propylamino)phosphoryl]ethyl]carbamate?
The IUPAC name of benzyl N-[1-[butoxy(propylamino)phosphoryl]ethyl]carbamate (CID 44574862) is benzyl N-[1-[butoxy(propylamino)phosphoryl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[1-[butoxy(propylamino)phosphoryl]ethyl]carbamate?
The canonical SMILES for benzyl N-[1-[butoxy(propylamino)phosphoryl]ethyl]carbamate is CCCCOP(=O)(NCCC)C(C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[butoxy(propylamino)phosphoryl]ethyl]carbamate?
The InChIKey is IOYMPWQDMZBKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N2O4P/c1-4-6-13-23-24(21,18-12-5-2)15(3)19-17(20)22-14-16-10-8-7-9-11-16/h7-11,15H,4-6,12-14H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of benzyl N-[1-[butoxy(propylamino)phosphoryl]ethyl]carbamate?
benzyl N-[1-[butoxy(propylamino)phosphoryl]ethyl]carbamate has a molecular weight of 356.40 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[butoxy(propylamino)phosphoryl]ethyl]carbamate is sourced from PubChem (CID 44574862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).