benzyl N-[1-[(4-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate

C19H21ClN2O3 — CID 4877694

IUPACbenzyl N-[1-[(4-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O3/c1-14(21-19(24)25-13-16-6-4-3-5-7-16)18(23)22(2)12-15-8-10-17(20)11-9-15/h3-11,14H,12-13H2,1-2H3,(H,21,24)
InChIKeyBIVDMKXBQCZONC-UHFFFAOYSA-N
MW360.84 g/mol
LogP3.61
Rot. Bonds6

About benzyl N-[1-[(4-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate

benzyl N-[1-[(4-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 4877694) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is benzyl N-[1-[(4-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(4-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID4877694
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Namebenzyl N-[1-[(4-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O3/c1-14(21-19(24)25-13-16-6-4-3-5-7-16)18(23)22(2)12-15-8-10-17(20)11-9-15/h3-11,14H,12-13H2,1-2H3,(H,21,24)
InChIKeyBIVDMKXBQCZONC-UHFFFAOYSA-N
XLogP3.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(4-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[(4-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate (CID 4877694) is benzyl N-[1-[(4-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(4-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(4-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)C(=O)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of benzyl N-[1-[(4-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is BIVDMKXBQCZONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-14(21-19(24)25-13-16-6-4-3-5-7-16)18(23)22(2)12-15-8-10-17(20)11-9-15/h3-11,14H,12-13H2,1-2H3,(H,21,24).
What are the key properties of benzyl N-[1-[(4-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate?
benzyl N-[1-[(4-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 360.84 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(4-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 4877694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).