tert-butyl N-[2-[[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate

C29H37N5O3 — CID 59830880

IUPACtert-butyl N-[2-[[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate
SMILESCc1c(CN2CCC(c3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)CC2)cnn1C
InChIInChI=1S/C29H37N5O3/c1-20-24(18-30-33(20)5)19-34-16-14-22(15-17-34)21-10-12-23(13-11-21)27(35)31-25-8-6-7-9-26(25)32-28(36)37-29(2,3)4/h6-13,18,22H,14-17,19H2,1-5H3,(H,31,35)(H,32,36)
InChIKeyLUIAXKBDDRKTNM-UHFFFAOYSA-N
MW503.65 g/mol
LogP5.71
Rot. Bonds6

About tert-butyl N-[2-[[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate (PubChem CID 59830880) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate
PubChem CID59830880
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Nametert-butyl N-[2-[[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate
SMILESCc1c(CN2CCC(c3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)CC2)cnn1C
InChIInChI=1S/C29H37N5O3/c1-20-24(18-30-33(20)5)19-34-16-14-22(15-17-34)21-10-12-23(13-11-21)27(35)31-25-8-6-7-9-26(25)32-28(36)37-29(2,3)4/h6-13,18,22H,14-17,19H2,1-5H3,(H,31,35)(H,32,36)
InChIKeyLUIAXKBDDRKTNM-UHFFFAOYSA-N
XLogP5.71
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate
CID 59830877
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl N-[2-[[4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001102
tert-butyl N-(1,5-dimethylpyrazol-4-yl)carbamate
CID 67304447
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
N-(2-aminophenyl)-4-(1-propylpiperidin-4-yl)benzamide
CID 163507029
tert-butyl N-[2-[[4-[[(2R,6S)-4-(2-hydroxy-2-methylpropyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoyl]amino]phenyl]carbamate
CID 135181807
tert-butyl N-[2-[[6-(4-benzylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate;tert-butyl N-[2-[(6-chloropyridine-3-carbonyl)amino]phenyl]carbamate
CID 158182406
tert-butyl N-[2-[[6-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonyl]amino]phenyl]carbamate
CID 59806014
tert-butyl 2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]benzoate
CID 122134451
tert-butyl N-[2-[[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001206
tert-butyl N-(5-bromo-1-methylpyrazol-4-yl)carbamate
CID 146155648

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate (CID 59830880) is tert-butyl N-[2-[[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate is Cc1c(CN2CCC(c3ccc(C(=O)Nc4ccccc4NC(=O)OC(C)(C)C)cc3)CC2)cnn1C.
What is the InChIKey of tert-butyl N-[2-[[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate?
The InChIKey is LUIAXKBDDRKTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-20-24(18-30-33(20)5)19-34-16-14-22(15-17-34)21-10-12-23(13-11-21)27(35)31-25-8-6-7-9-26(25)32-28(36)37-29(2,3)4/h6-13,18,22H,14-17,19H2,1-5H3,(H,31,35)(H,32,36).
What are the key properties of tert-butyl N-[2-[[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate has a molecular weight of 503.65 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 59830880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).