tert-butyl N-methyl-N-[3-[(2-methyl-4-nitrobenzoyl)-(piperidine-4-carbonyl)amino]propyl]carbamate

C23H34N4O6 — CID 154943108

IUPACtert-butyl N-methyl-N-[3-[(2-methyl-4-nitrobenzoyl)-(piperidine-4-carbonyl)amino]propyl]carbamate
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N(CCCN(C)C(=O)OC(C)(C)C)C(=O)C1CCNCC1
InChIInChI=1S/C23H34N4O6/c1-16-15-18(27(31)32)7-8-19(16)21(29)26(20(28)17-9-11-24-12-10-17)14-6-13-25(5)22(30)33-23(2,3)4/h7-8,15,17,24H,6,9-14H2,1-5H3
InChIKeyAIVBZCVMAIEXBN-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.13
Rot. Bonds7

About tert-butyl N-methyl-N-[3-[(2-methyl-4-nitrobenzoyl)-(piperidine-4-carbonyl)amino]propyl]carbamate

tert-butyl N-methyl-N-[3-[(2-methyl-4-nitrobenzoyl)-(piperidine-4-carbonyl)amino]propyl]carbamate (PubChem CID 154943108) has the molecular formula C23H34N4O6 and a molecular weight of 462.55 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[(2-methyl-4-nitrobenzoyl)-(piperidine-4-carbonyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-[(2-methyl-4-nitrobenzoyl)-(piperidine-4-carbonyl)amino]propyl]carbamate
PubChem CID154943108
Molecular FormulaC23H34N4O6
Molecular Weight462.55 g/mol
Exact Mass462.25
IUPAC Nametert-butyl N-methyl-N-[3-[(2-methyl-4-nitrobenzoyl)-(piperidine-4-carbonyl)amino]propyl]carbamate
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N(CCCN(C)C(=O)OC(C)(C)C)C(=O)C1CCNCC1
InChIInChI=1S/C23H34N4O6/c1-16-15-18(27(31)32)7-8-19(16)21(29)26(20(28)17-9-11-24-12-10-17)14-6-13-25(5)22(30)33-23(2,3)4/h7-8,15,17,24H,6,9-14H2,1-5H3
InChIKeyAIVBZCVMAIEXBN-UHFFFAOYSA-N
XLogP3.13
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-[(2-methyl-4-nitrobenzoyl)-(piperidine-4-carbonyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-[(2-methyl-4-nitrobenzoyl)-(piperidine-4-carbonyl)amino]propyl]carbamate (CID 154943108) is tert-butyl N-methyl-N-[3-[(2-methyl-4-nitrobenzoyl)-(piperidine-4-carbonyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-[(2-methyl-4-nitrobenzoyl)-(piperidine-4-carbonyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-[(2-methyl-4-nitrobenzoyl)-(piperidine-4-carbonyl)amino]propyl]carbamate is Cc1cc([N+](=O)[O-])ccc1C(=O)N(CCCN(C)C(=O)OC(C)(C)C)C(=O)C1CCNCC1.
What is the InChIKey of tert-butyl N-methyl-N-[3-[(2-methyl-4-nitrobenzoyl)-(piperidine-4-carbonyl)amino]propyl]carbamate?
The InChIKey is AIVBZCVMAIEXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O6/c1-16-15-18(27(31)32)7-8-19(16)21(29)26(20(28)17-9-11-24-12-10-17)14-6-13-25(5)22(30)33-23(2,3)4/h7-8,15,17,24H,6,9-14H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[3-[(2-methyl-4-nitrobenzoyl)-(piperidine-4-carbonyl)amino]propyl]carbamate?
tert-butyl N-methyl-N-[3-[(2-methyl-4-nitrobenzoyl)-(piperidine-4-carbonyl)amino]propyl]carbamate has a molecular weight of 462.55 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-[(2-methyl-4-nitrobenzoyl)-(piperidine-4-carbonyl)amino]propyl]carbamate is sourced from PubChem (CID 154943108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).