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

C14H21ClN2O3 — CID 168637570

IUPAC3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide
SMILESCOCCNC(=O)c1cccc(NCC(O)CCl)c1C
InChIInChI=1S/C14H21ClN2O3/c1-10-12(14(19)16-6-7-20-2)4-3-5-13(10)17-9-11(18)8-15/h3-5,11,17-18H,6-9H2,1-2H3,(H,16,19)
InChIKeyKZGIEOUTULGEDU-UHFFFAOYSA-N
MW300.79 g/mol
LogP1.38
Rot. Bonds8

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

3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide (PubChem CID 168637570) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide.

Molecular Properties

Compound Name3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide
PubChem CID168637570
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide
SMILESCOCCNC(=O)c1cccc(NCC(O)CCl)c1C
InChIInChI=1S/C14H21ClN2O3/c1-10-12(14(19)16-6-7-20-2)4-3-5-13(10)17-9-11(18)8-15/h3-5,11,17-18H,6-9H2,1-2H3,(H,16,19)
InChIKeyKZGIEOUTULGEDU-UHFFFAOYSA-N
XLogP1.38
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate
CID 168636432
3-formamido-N-(2-methoxyethyl)-2-methylbenzamide
CID 168654330
2-[(3-chloro-2-hydroxypropyl)amino]-N-(3-ethoxypropyl)benzamide
CID 168639161
1-N,2-N-bis(2-methoxyethyl)benzene-1,2-dicarboxamide
CID 4574574
3-chloro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzamide
CID 107168176
2-[(3-chloro-2-hydroxypropyl)amino]-N-methylbenzamide
CID 168640662
methyl 3-(2,2-dimethoxyethylamino)-2-methylbenzoate
CID 63697063
2-anilino-N-(2-methoxyethyl)benzamide
CID 27659255
[2-[(3-chloro-2-hydroxypropyl)amino]phenyl]-(4-methylphenyl)methanone
CID 168640456
N-(2-methoxyethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 146170341
3-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-N-(2-methoxyethyl)-2-methylbenzamide
CID 131921932
N-(2-methoxyethyl)-2-methylsulfanylbenzamide
CID 5090487

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide?
The IUPAC name of 3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide (CID 168637570) is 3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide.
What is the SMILES notation for 3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide?
The canonical SMILES for 3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide is COCCNC(=O)c1cccc(NCC(O)CCl)c1C.
What is the InChIKey of 3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide?
The InChIKey is KZGIEOUTULGEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-10-12(14(19)16-6-7-20-2)4-3-5-13(10)17-9-11(18)8-15/h3-5,11,17-18H,6-9H2,1-2H3,(H,16,19).
What are the key properties of 3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide?
3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide has a molecular weight of 300.79 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-hydroxypropyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide is sourced from PubChem (CID 168637570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).