2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate

C14H20ClN3O5 — CID 168639683

IUPAC2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate
SMILESCOCCOC(=O)NNC(=O)c1ccccc1NCC(O)CCl
InChIInChI=1S/C14H20ClN3O5/c1-22-6-7-23-14(21)18-17-13(20)11-4-2-3-5-12(11)16-9-10(19)8-15/h2-5,10,16,19H,6-9H2,1H3,(H,17,20)(H,18,21)
InChIKeyKYPFGZZDMBGATH-UHFFFAOYSA-N
MW345.78 g/mol
LogP0.72
Rot. Bonds8

About 2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate

2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate (PubChem CID 168639683) has the molecular formula C14H20ClN3O5 and a molecular weight of 345.78 g/mol. Its IUPAC name is 2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate
PubChem CID168639683
Molecular FormulaC14H20ClN3O5
Molecular Weight345.78 g/mol
Exact Mass345.11
IUPAC Name2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate
SMILESCOCCOC(=O)NNC(=O)c1ccccc1NCC(O)CCl
InChIInChI=1S/C14H20ClN3O5/c1-22-6-7-23-14(21)18-17-13(20)11-4-2-3-5-12(11)16-9-10(19)8-15/h2-5,10,16,19H,6-9H2,1H3,(H,17,20)(H,18,21)
InChIKeyKYPFGZZDMBGATH-UHFFFAOYSA-N
XLogP0.72
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-2-hydroxypropyl)amino]-N-methylbenzamide
CID 168640662
2-methylpropyl 2-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168636561
2-[(3-chloro-2-hydroxypropyl)amino]-N-(3-ethoxypropyl)benzamide
CID 168639161
3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide
CID 168637570
2-[(3-chloro-2-hydroxypropyl)amino]-N-(3,4-dimethoxyphenyl)benzamide
CID 168640663
methyl 2-[2-[(2-hydroxyethoxycarbonylamino)carbamoyl]anilino]-2-oxoacetate
CID 124928350
[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone
CID 168640456
[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-fluorophenyl)methanone
CID 168640641
methyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-phenylbenzoate
CID 168639894
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate
CID 168636432
[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 168639993
2-[(3-chloro-2-hydroxypropyl)amino]-N-(pyridin-2-ylmethyl)benzamide
CID 168638648

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate?
The IUPAC name of 2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate (CID 168639683) is 2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate?
The canonical SMILES for 2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate is COCCOC(=O)NNC(=O)c1ccccc1NCC(O)CCl.
What is the InChIKey of 2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate?
The InChIKey is KYPFGZZDMBGATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O5/c1-22-6-7-23-14(21)18-17-13(20)11-4-2-3-5-12(11)16-9-10(19)8-15/h2-5,10,16,19H,6-9H2,1H3,(H,17,20)(H,18,21).
What are the key properties of 2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate?
2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate has a molecular weight of 345.78 g/mol, XLogP of 0.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[[2-[(3-chloro-2-hydroxypropyl)amino]benzoyl]amino]carbamate is sourced from PubChem (CID 168639683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).