tert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate

C23H30N4O3 — CID 174754982

IUPACtert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC1CCCN(c2ccc(C(=O)c3ccccc3)cc2N)C1
InChIInChI=1S/C23H30N4O3/c1-23(2,3)30-22(29)26-25-18-10-7-13-27(15-18)20-12-11-17(14-19(20)24)21(28)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,18,25H,7,10,13,15,24H2,1-3H3,(H,26,29)
InChIKeyPIGILLDBIOPPMI-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.50
Rot. Bonds5

About tert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate

tert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate (PubChem CID 174754982) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is tert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate
PubChem CID174754982
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Nametert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC1CCCN(c2ccc(C(=O)c3ccccc3)cc2N)C1
InChIInChI=1S/C23H30N4O3/c1-23(2,3)30-22(29)26-25-18-10-7-13-27(15-18)20-12-11-17(14-19(20)24)21(28)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,18,25H,7,10,13,15,24H2,1-3H3,(H,26,29)
InChIKeyPIGILLDBIOPPMI-UHFFFAOYSA-N
XLogP3.50
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate
CID 175263698
tert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate
CID 174633578
tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
CID 91506279
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate
CID 89272020
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid
CID 54888911
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate
CID 172736754
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
3-amino-N-cyclopropyl-4-pyrrolidin-1-ylbenzamide
CID 100632231
methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 90090878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate (CID 174754982) is tert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate is CC(C)(C)OC(=O)NNC1CCCN(c2ccc(C(=O)c3ccccc3)cc2N)C1.
What is the InChIKey of tert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate?
The InChIKey is PIGILLDBIOPPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-23(2,3)30-22(29)26-25-18-10-7-13-27(15-18)20-12-11-17(14-19(20)24)21(28)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,18,25H,7,10,13,15,24H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate?
tert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate has a molecular weight of 410.52 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate is sourced from PubChem (CID 174754982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).