benzyl N-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-N-(2-oxoethyl)carbamate

C24H39N3O3 — CID 87766278

IUPACbenzyl N-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-N-(2-oxoethyl)carbamate
SMILESCCCC[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1NN(CC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C24H39N3O3/c1-5-6-12-20-17-21(25-24(2,3)4)13-14-22(20)26-27(15-16-28)23(29)30-18-19-10-8-7-9-11-19/h7-11,16,20-22,25-26H,5-6,12-15,17-18H2,1-4H3/t20-,21-,22+/m1/s1
InChIKeyQXQDEPNKZZUJCK-VSKRKVRLSA-N
MW417.59 g/mol
LogP4.44
Rot. Bonds10

About benzyl N-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-N-(2-oxoethyl)carbamate

benzyl N-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-N-(2-oxoethyl)carbamate (PubChem CID 87766278) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is benzyl N-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-N-(2-oxoethyl)carbamate
PubChem CID87766278
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC Namebenzyl N-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-N-(2-oxoethyl)carbamate
SMILESCCCC[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1NN(CC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C24H39N3O3/c1-5-6-12-20-17-21(25-24(2,3)4)13-14-22(20)26-27(15-16-28)23(29)30-18-19-10-8-7-9-11-19/h7-11,16,20-22,25-26H,5-6,12-15,17-18H2,1-4H3/t20-,21-,22+/m1/s1
InChIKeyQXQDEPNKZZUJCK-VSKRKVRLSA-N
XLogP4.44
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-N-(2-oxoethyl)carbamate?
The IUPAC name of benzyl N-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-N-(2-oxoethyl)carbamate (CID 87766278) is benzyl N-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-N-(2-oxoethyl)carbamate.
What is the SMILES notation for benzyl N-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-N-(2-oxoethyl)carbamate?
The canonical SMILES for benzyl N-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-N-(2-oxoethyl)carbamate is CCCC[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1NN(CC=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-N-(2-oxoethyl)carbamate?
The InChIKey is QXQDEPNKZZUJCK-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H39N3O3/c1-5-6-12-20-17-21(25-24(2,3)4)13-14-22(20)26-27(15-16-28)23(29)30-18-19-10-8-7-9-11-19/h7-11,16,20-22,25-26H,5-6,12-15,17-18H2,1-4H3/t20-,21-,22+/m1/s1.
What are the key properties of benzyl N-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-N-(2-oxoethyl)carbamate?
benzyl N-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-N-(2-oxoethyl)carbamate has a molecular weight of 417.59 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-N-(2-oxoethyl)carbamate is sourced from PubChem (CID 87766278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).