tert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate

C19H22ClN3O3 — CID 22373630

IUPACtert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1c(-c2ccccc2)ccnc1Cl
InChIInChI=1S/C19H22ClN3O3/c1-19(2,3)26-18(25)23-12-11-22-17(24)15-14(9-10-21-16(15)20)13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyODVKHAVVABEZNM-UHFFFAOYSA-N
MW375.86 g/mol
LogP3.66
Rot. Bonds5

About tert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate

tert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate (PubChem CID 22373630) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate
PubChem CID22373630
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Nametert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1c(-c2ccccc2)ccnc1Cl
InChIInChI=1S/C19H22ClN3O3/c1-19(2,3)26-18(25)23-12-11-22-17(24)15-14(9-10-21-16(15)20)13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyODVKHAVVABEZNM-UHFFFAOYSA-N
XLogP3.66
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[3-(2-phenylanilino)propyl]carbamate
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tert-butyl N-[2-(4-pyridin-2-ylphenyl)ethyl]carbamate
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tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
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tert-butyl N-[2-[(6-chloropyrimidine-4-carbonyl)amino]ethyl]carbamate
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tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate (CID 22373630) is tert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1c(-c2ccccc2)ccnc1Cl.
What is the InChIKey of tert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate?
The InChIKey is ODVKHAVVABEZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-19(2,3)26-18(25)23-12-11-22-17(24)15-14(9-10-21-16(15)20)13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate?
tert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate has a molecular weight of 375.86 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-chloro-4-phenylpyridine-3-carbonyl)amino]ethyl]carbamate is sourced from PubChem (CID 22373630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).