1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate

C15H22ClN3O4 — CID 153297641

IUPAC1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate
SMILESCC(Cl)OC(=O)N(C)c1ncccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H22ClN3O4/c1-10(16)22-14(21)19(5)12-11(7-6-8-17-12)9-18-13(20)23-15(2,3)4/h6-8,10H,9H2,1-5H3,(H,18,20)
InChIKeyHQMFWBLBQYWWNJ-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.26
Rot. Bonds4

About 1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate

1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate (PubChem CID 153297641) has the molecular formula C15H22ClN3O4 and a molecular weight of 343.81 g/mol. Its IUPAC name is 1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate
PubChem CID153297641
Molecular FormulaC15H22ClN3O4
Molecular Weight343.81 g/mol
Exact Mass343.13
IUPAC Name1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate
SMILESCC(Cl)OC(=O)N(C)c1ncccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H22ClN3O4/c1-10(16)22-14(21)19(5)12-11(7-6-8-17-12)9-18-13(20)23-15(2,3)4/h6-8,10H,9H2,1-5H3,(H,18,20)
InChIKeyHQMFWBLBQYWWNJ-UHFFFAOYSA-N
XLogP3.26
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 137471335
tert-butyl N-[4-[2-[1-chloroethoxycarbonyl(methyl)amino]-3-pyridinyl]-2-oxobutyl]-N-methylcarbamate
CID 58820603
tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate
CID 141274850
tert-butyl N-[(2-ethyl-3-pyridinyl)methyl]carbamate
CID 118168082
tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate
CID 102540759
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid
CID 12017234
3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate
CID 156628846
tert-butyl N-[(2-cyclopentylsulfanyl-3-pyridinyl)methyl]carbamate
CID 58324958
tert-butyl N-[2-(quinolin-8-ylmethylamino)propyl]carbamate
CID 103390582
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate?
The IUPAC name of 1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate (CID 153297641) is 1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for 1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for 1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate is CC(Cl)OC(=O)N(C)c1ncccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of 1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate?
The InChIKey is HQMFWBLBQYWWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O4/c1-10(16)22-14(21)19(5)12-11(7-6-8-17-12)9-18-13(20)23-15(2,3)4/h6-8,10H,9H2,1-5H3,(H,18,20).
What are the key properties of 1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate?
1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate has a molecular weight of 343.81 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl N-methyl-N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 153297641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).