tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate

C18H20ClN3O3 — CID 86673154

IUPACtert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(NC(=O)c2ccnc(Cl)c2)c1
InChIInChI=1S/C18H20ClN3O3/c1-18(2,3)25-17(24)21-11-12-5-4-6-14(9-12)22-16(23)13-7-8-20-15(19)10-13/h4-10H,11H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyVTDBDPDFAQUFGA-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.01
Rot. Bonds4

About tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate

tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate (PubChem CID 86673154) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate
PubChem CID86673154
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Nametert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(NC(=O)c2ccnc(Cl)c2)c1
InChIInChI=1S/C18H20ClN3O3/c1-18(2,3)25-17(24)21-11-12-5-4-6-14(9-12)22-16(23)13-7-8-20-15(19)10-13/h4-10H,11H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyVTDBDPDFAQUFGA-UHFFFAOYSA-N
XLogP4.01
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[3-[[N-[amino-(2-chloro-4-pyridinyl)methylidene]-N'-ethenylcarbamimidoyl]amino]phenyl]methyl]carbamate
CID 173499572
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921378
tert-butyl N-[3-[[3-[(3-hydroxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921392
tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
CID 110452782
tert-butyl N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]carbamate
CID 9209931
tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9072686
tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate
CID 55978873
tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate
CID 44817757
tert-butyl N-[3-[(2-methoxy-4-pyridinyl)methylcarbamoyl]phenyl]carbamate
CID 55539748
tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921201
tert-butyl N-[[3-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]phenyl]methyl]carbamate
CID 95302565

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate (CID 86673154) is tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(NC(=O)c2ccnc(Cl)c2)c1.
What is the InChIKey of tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate?
The InChIKey is VTDBDPDFAQUFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-18(2,3)25-17(24)21-11-12-5-4-6-14(9-12)22-16(23)13-7-8-20-15(19)10-13/h4-10H,11H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate?
tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate has a molecular weight of 361.83 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate is sourced from PubChem (CID 86673154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).