tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate

C23H38N4O2 — CID 171652249

IUPACtert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(CC2CCN(c3ccc(N)cc3)CC2)CC1
InChIInChI=1S/C23H38N4O2/c1-23(2,3)29-22(28)25-16-18-8-12-26(13-9-18)17-19-10-14-27(15-11-19)21-6-4-20(24)5-7-21/h4-7,18-19H,8-17,24H2,1-3H3,(H,25,28)
InChIKeyABXQIUIQGLGEGD-UHFFFAOYSA-N
MW402.58 g/mol
LogP3.72
Rot. Bonds5

About tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate (PubChem CID 171652249) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate
PubChem CID171652249
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Nametert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(CC2CCN(c3ccc(N)cc3)CC2)CC1
InChIInChI=1S/C23H38N4O2/c1-23(2,3)29-22(28)25-16-18-8-12-26(13-9-18)17-19-10-14-27(15-11-19)21-6-4-20(24)5-7-21/h4-7,18-19H,8-17,24H2,1-3H3,(H,25,28)
InChIKeyABXQIUIQGLGEGD-UHFFFAOYSA-N
XLogP3.72
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
CID 141128397
tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
CID 175619946
tert-butyl N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]carbamate
CID 20801237
tert-butyl N-[[1-(4-amino-3-hydroxyphenyl)piperidin-4-yl]methyl]carbamate
CID 164687599
tert-butyl N-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]carbamate
CID 23553541
3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 141269835
tert-butyl N-[[4-(4-aminophenyl)cyclohexyl]methyl]carbamate
CID 59464204
tert-butyl N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-4-yl]methyl]carbamate
CID 139523978
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate
CID 87734647
tert-butyl N-[2-[1-(4-bromophenyl)piperidin-4-yl]ethyl]carbamate
CID 86661351
tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
CID 121204851

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate (CID 171652249) is tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(CC2CCN(c3ccc(N)cc3)CC2)CC1.
What is the InChIKey of tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is ABXQIUIQGLGEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-23(2,3)29-22(28)25-16-18-8-12-26(13-9-18)17-19-10-14-27(15-11-19)21-6-4-20(24)5-7-21/h4-7,18-19H,8-17,24H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 402.58 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 171652249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).