benzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate

C18H22N2O4 — CID 168597249

IUPACbenzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(NCC(O)CO)cc1)OCc1ccccc1
InChIInChI=1S/C18H22N2O4/c21-12-17(22)11-19-16-8-6-14(7-9-16)10-20-18(23)24-13-15-4-2-1-3-5-15/h1-9,17,19,21-22H,10-13H2,(H,20,23)
InChIKeyDBKSAOHUIKQOSW-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.88
Rot. Bonds8

About benzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate

benzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate (PubChem CID 168597249) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is benzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate
PubChem CID168597249
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namebenzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(NCC(O)CO)cc1)OCc1ccccc1
InChIInChI=1S/C18H22N2O4/c21-12-17(22)11-19-16-8-6-14(7-9-16)10-20-18(23)24-13-15-4-2-1-3-5-15/h1-9,17,19,21-22H,10-13H2,(H,20,23)
InChIKeyDBKSAOHUIKQOSW-UHFFFAOYSA-N
XLogP1.88
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-(3,4-dihydroxybutyl)carbamate
CID 66736526
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085
benzyl N-[[4-[[(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]carbamate
CID 21035397
benzyl N-[(4-ethylphenyl)methyl]carbamate;carbon dioxide
CID 161469953
(2-hydroxy-3-phenylmethoxypropyl) N-benzylcarbamate
CID 132559738
benzyl N-[2-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate;benzyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate;benzyl N-(2,3-dihydroxypropyl)carbamate
CID 123229566
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002
benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
CID 110784595
1-[4-(phenylmethoxycarbonylaminomethyl)phenyl]ethyl acetate
CID 123300594

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate (CID 168597249) is benzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate is O=C(NCc1ccc(NCC(O)CO)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate?
The InChIKey is DBKSAOHUIKQOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c21-12-17(22)11-19-16-8-6-14(7-9-16)10-20-18(23)24-13-15-4-2-1-3-5-15/h1-9,17,19,21-22H,10-13H2,(H,20,23).
What are the key properties of benzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate?
benzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate has a molecular weight of 330.38 g/mol, XLogP of 1.88, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-(2,3-dihydroxypropylamino)phenyl]methyl]carbamate is sourced from PubChem (CID 168597249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).