tert-butyl N-[3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]phenyl]carbamate

C22H25N5O3 — CID 47036415

IUPACtert-butyl N-[3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]phenyl]carbamate
SMILESCc1nccn1-c1cc(CNC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)ccn1
InChIInChI=1S/C22H25N5O3/c1-15-23-10-11-27(15)19-12-16(8-9-24-19)14-25-20(28)17-6-5-7-18(13-17)26-21(29)30-22(2,3)4/h5-13H,14H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyVZJBNMRYICSCFG-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.85
Rot. Bonds5

About tert-butyl N-[3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]phenyl]carbamate

tert-butyl N-[3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]phenyl]carbamate (PubChem CID 47036415) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]phenyl]carbamate
PubChem CID47036415
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Nametert-butyl N-[3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]phenyl]carbamate
SMILESCc1nccn1-c1cc(CNC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)ccn1
InChIInChI=1S/C22H25N5O3/c1-15-23-10-11-27(15)19-12-16(8-9-24-19)14-25-20(28)17-6-5-7-18(13-17)26-21(29)30-22(2,3)4/h5-13H,14H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyVZJBNMRYICSCFG-UHFFFAOYSA-N
XLogP3.85
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-[(2-methoxy-4-pyridinyl)methylcarbamoyl]phenyl]carbamate
CID 55539748
tert-butyl N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]carbamate
CID 9209931
tert-butyl N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]carbamate
CID 7669388
tert-butyl N-[3-[[3-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 46470838
3-(benzylsulfamoyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]benzamide
CID 55717730
tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 24536954
tert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate
CID 31166027
1-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-3-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]urea
CID 47050392
tert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate
CID 141021076
tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750
tert-butyl N-[[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]methyl]carbamate
CID 86673154
N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 51115815

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]phenyl]carbamate (CID 47036415) is tert-butyl N-[3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]phenyl]carbamate is Cc1nccn1-c1cc(CNC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)ccn1.
What is the InChIKey of tert-butyl N-[3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]phenyl]carbamate?
The InChIKey is VZJBNMRYICSCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-15-23-10-11-27(15)19-12-16(8-9-24-19)14-25-20(28)17-6-5-7-18(13-17)26-21(29)30-22(2,3)4/h5-13H,14H2,1-4H3,(H,25,28)(H,26,29).
What are the key properties of tert-butyl N-[3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]phenyl]carbamate?
tert-butyl N-[3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]phenyl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 47036415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).