tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C23H36ClN3O3 — CID 18426232

IUPACtert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H36ClN3O3/c1-16(2)20(26-22(29)30-23(3,4)5)21(28)25-14-17-10-12-27(13-11-17)15-18-6-8-19(24)9-7-18/h6-9,16-17,20H,10-15H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyVCQGBDJUBGXJAI-UHFFFAOYSA-N
MW438.01 g/mol
LogP4.22
Rot. Bonds7

About tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18426232) has the molecular formula C23H36ClN3O3 and a molecular weight of 438.01 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18426232
Molecular FormulaC23H36ClN3O3
Molecular Weight438.01 g/mol
Exact Mass437.24
IUPAC Nametert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H36ClN3O3/c1-16(2)20(26-22(29)30-23(3,4)5)21(28)25-14-17-10-12-27(13-11-17)15-18-6-8-19(24)9-7-18/h6-9,16-17,20H,10-15H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyVCQGBDJUBGXJAI-UHFFFAOYSA-N
XLogP4.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.01
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-4-[(4-chlorophenyl)methyl]-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59441244
N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]benzamide
CID 508768
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
(2S)-2-amino-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-hydroxypropanamide
CID 69214587
2-amino-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-methoxypropanamide
CID 69216235
tert-butyl N-[2-[[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 5022023
tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 91177004
tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate
CID 18173426
(2R)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59440959
tert-butyl N-[1-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]propan-2-yl]carbamate
CID 83980849
tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate
CID 18426199
N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 508771

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18426232) is tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VCQGBDJUBGXJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClN3O3/c1-16(2)20(26-22(29)30-23(3,4)5)21(28)25-14-17-10-12-27(13-11-17)15-18-6-8-19(24)9-7-18/h6-9,16-17,20H,10-15H2,1-5H3,(H,25,28)(H,26,29).
What are the key properties of tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 438.01 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18426232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).