tert-butyl-[2-(methylamino)-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamic acid

C20H26N4O3 — CID 150445685

IUPACtert-butyl-[2-(methylamino)-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamic acid
SMILESCNCC(c1ccc(C(=O)Nc2ccncc2)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H26N4O3/c1-20(2,3)24(19(26)27)17(13-21-4)14-5-7-15(8-6-14)18(25)23-16-9-11-22-12-10-16/h5-12,17,21H,13H2,1-4H3,(H,26,27)(H,22,23,25)
InChIKeyHMSGNTZWNKJBLD-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.37
Rot. Bonds6

About tert-butyl-[2-(methylamino)-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamic acid

tert-butyl-[2-(methylamino)-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamic acid (PubChem CID 150445685) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl-[2-(methylamino)-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(methylamino)-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamic acid
PubChem CID150445685
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Nametert-butyl-[2-(methylamino)-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamic acid
SMILESCNCC(c1ccc(C(=O)Nc2ccncc2)cc1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H26N4O3/c1-20(2,3)24(19(26)27)17(13-21-4)14-5-7-15(8-6-14)18(25)23-16-9-11-22-12-10-16/h5-12,17,21H,13H2,1-4H3,(H,26,27)(H,22,23,25)
InChIKeyHMSGNTZWNKJBLD-UHFFFAOYSA-N
XLogP3.37
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methanol;N-pyridin-4-ylpyridine-4-carboxamide
CID 158472241
4-ethyl-N-pyridin-4-ylbenzamide
CID 2712552
4-(1,3-diamino-3-oxopropyl)-N-pyridin-4-ylbenzamide
CID 67536779
tert-butyl N-[2-amino-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamate
CID 59419420
4-[1-amino-3-[benzyl(trifluoromethyl)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide
CID 67536790
4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride
CID 68668401
4-(1-amino-2-anilino-2-oxoethyl)-N-pyridin-4-ylbenzamide
CID 15982114
4-[1-amino-2-[(2-pyridin-4-ylacetyl)amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67536954
4-[amino(cyclopropyl)methyl]-N-pyridin-4-ylbenzamide
CID 11149812
4-[1-(1-aminocyclopropyl)ethyl]-N-pyridin-4-ylbenzamide
CID 69455036
4-(1,4-diamino-1-oxobutan-2-yl)-N-pyridin-4-ylbenzamide
CID 174561502
4-phenyl-N-pyridin-4-ylbenzamide;hydrochloride
CID 163329221

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(methylamino)-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(methylamino)-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamic acid (CID 150445685) is tert-butyl-[2-(methylamino)-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(methylamino)-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(methylamino)-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamic acid is CNCC(c1ccc(C(=O)Nc2ccncc2)cc1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[2-(methylamino)-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamic acid?
The InChIKey is HMSGNTZWNKJBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-20(2,3)24(19(26)27)17(13-21-4)14-5-7-15(8-6-14)18(25)23-16-9-11-22-12-10-16/h5-12,17,21H,13H2,1-4H3,(H,26,27)(H,22,23,25).
What are the key properties of tert-butyl-[2-(methylamino)-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamic acid?
tert-butyl-[2-(methylamino)-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamic acid has a molecular weight of 370.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(methylamino)-1-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 150445685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).