[2-[(4-formyl-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate

C20H29N3O4 — CID 177253611

IUPAC[2-[(4-formyl-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate
SMILESCC1CCC(C(OC(=O)NC(C)(C)C)C(=O)Nc2cc(C=O)ccn2)CC1
InChIInChI=1S/C20H29N3O4/c1-13-5-7-15(8-6-13)17(27-19(26)23-20(2,3)4)18(25)22-16-11-14(12-24)9-10-21-16/h9-13,15,17H,5-8H2,1-4H3,(H,23,26)(H,21,22,25)
InChIKeyFWPKITYLGNPTTF-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.55
Rot. Bonds5

About [2-[(4-formyl-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate

[2-[(4-formyl-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate (PubChem CID 177253611) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is [2-[(4-formyl-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-[(4-formyl-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate
PubChem CID177253611
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name[2-[(4-formyl-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate
SMILESCC1CCC(C(OC(=O)NC(C)(C)C)C(=O)Nc2cc(C=O)ccn2)CC1
InChIInChI=1S/C20H29N3O4/c1-13-5-7-15(8-6-13)17(27-19(26)23-20(2,3)4)18(25)22-16-11-14(12-24)9-10-21-16/h9-13,15,17H,5-8H2,1-4H3,(H,23,26)(H,21,22,25)
InChIKeyFWPKITYLGNPTTF-UHFFFAOYSA-N
XLogP3.55
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-formyl-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate?
The IUPAC name of [2-[(4-formyl-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate (CID 177253611) is [2-[(4-formyl-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate.
What is the SMILES notation for [2-[(4-formyl-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate?
The canonical SMILES for [2-[(4-formyl-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate is CC1CCC(C(OC(=O)NC(C)(C)C)C(=O)Nc2cc(C=O)ccn2)CC1.
What is the InChIKey of [2-[(4-formyl-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate?
The InChIKey is FWPKITYLGNPTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-13-5-7-15(8-6-13)17(27-19(26)23-20(2,3)4)18(25)22-16-11-14(12-24)9-10-21-16/h9-13,15,17H,5-8H2,1-4H3,(H,23,26)(H,21,22,25).
What are the key properties of [2-[(4-formyl-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate?
[2-[(4-formyl-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate has a molecular weight of 375.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-formyl-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl] N-tert-butylcarbamate is sourced from PubChem (CID 177253611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).