N-tert-butyl-2-[(dibenzylamino)methyl]-5-ethenyl-1-(ethylamino)cyclohexane-1-carboxamide

C30H43N3O — CID 164804162

IUPACN-tert-butyl-2-[(dibenzylamino)methyl]-5-ethenyl-1-(ethylamino)cyclohexane-1-carboxamide
SMILESC=CC1CCC(CN(Cc2ccccc2)Cc2ccccc2)C(NCC)(C(=O)NC(C)(C)C)C1
InChIInChI=1S/C30H43N3O/c1-6-24-18-19-27(30(20-24,31-7-2)28(34)32-29(3,4)5)23-33(21-25-14-10-8-11-15-25)22-26-16-12-9-13-17-26/h6,8-17,24,27,31H,1,7,18-23H2,2-5H3,(H,32,34)
InChIKeyAHTNDPOIBPBHBP-UHFFFAOYSA-N
MW461.69 g/mol
LogP5.55
Rot. Bonds10

About N-tert-butyl-2-[(dibenzylamino)methyl]-5-ethenyl-1-(ethylamino)cyclohexane-1-carboxamide

N-tert-butyl-2-[(dibenzylamino)methyl]-5-ethenyl-1-(ethylamino)cyclohexane-1-carboxamide (PubChem CID 164804162) has the molecular formula C30H43N3O and a molecular weight of 461.69 g/mol. Its IUPAC name is N-tert-butyl-2-[(dibenzylamino)methyl]-5-ethenyl-1-(ethylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(dibenzylamino)methyl]-5-ethenyl-1-(ethylamino)cyclohexane-1-carboxamide
PubChem CID164804162
Molecular FormulaC30H43N3O
Molecular Weight461.69 g/mol
Exact Mass461.34
IUPAC NameN-tert-butyl-2-[(dibenzylamino)methyl]-5-ethenyl-1-(ethylamino)cyclohexane-1-carboxamide
SMILESC=CC1CCC(CN(Cc2ccccc2)Cc2ccccc2)C(NCC)(C(=O)NC(C)(C)C)C1
InChIInChI=1S/C30H43N3O/c1-6-24-18-19-27(30(20-24,31-7-2)28(34)32-29(3,4)5)23-33(21-25-14-10-8-11-15-25)22-26-16-12-9-13-17-26/h6,8-17,24,27,31H,1,7,18-23H2,2-5H3,(H,32,34)
InChIKeyAHTNDPOIBPBHBP-UHFFFAOYSA-N
XLogP5.55
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibenzyl-1-[(1R)-2,2-dibromocyclopropyl]methanamine
CID 10938445
N-(tert-butylcarbamoyl)-2-(dibenzylamino)acetamide
CID 55319008
3-tert-butyl-1-hydroxy-1-[(4-phenylphenyl)methyl]urea
CID 19817266
4-[benzyl(methyl)sulfamoyl]-N-tert-butylbenzamide
CID 109060739
(1R,2R,5R)-1-amino-5-(2-boronoethyl)-2-[(dibenzylamino)methyl]cyclohexane-1-carboxylic acid
CID 164549460
tert-butyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 134867312
methyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 10798914
2-[(2R)-2-[[benzyl(ethyl)amino]methyl]pyrrolidin-1-yl]acetic acid
CID 96554333
2-[benzyl(prop-2-enyl)amino]-N-(4-ethylphenyl)acetamide
CID 55598658
N-[(2R)-1-(dibenzylamino)pent-4-en-2-yl]propanamide
CID 15316897
2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid
CID 114988665
1-benzyl-1-cyclopropyl-3-ethylurea
CID 127578302

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(dibenzylamino)methyl]-5-ethenyl-1-(ethylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-tert-butyl-2-[(dibenzylamino)methyl]-5-ethenyl-1-(ethylamino)cyclohexane-1-carboxamide (CID 164804162) is N-tert-butyl-2-[(dibenzylamino)methyl]-5-ethenyl-1-(ethylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[(dibenzylamino)methyl]-5-ethenyl-1-(ethylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-tert-butyl-2-[(dibenzylamino)methyl]-5-ethenyl-1-(ethylamino)cyclohexane-1-carboxamide is C=CC1CCC(CN(Cc2ccccc2)Cc2ccccc2)C(NCC)(C(=O)NC(C)(C)C)C1.
What is the InChIKey of N-tert-butyl-2-[(dibenzylamino)methyl]-5-ethenyl-1-(ethylamino)cyclohexane-1-carboxamide?
The InChIKey is AHTNDPOIBPBHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O/c1-6-24-18-19-27(30(20-24,31-7-2)28(34)32-29(3,4)5)23-33(21-25-14-10-8-11-15-25)22-26-16-12-9-13-17-26/h6,8-17,24,27,31H,1,7,18-23H2,2-5H3,(H,32,34).
What are the key properties of N-tert-butyl-2-[(dibenzylamino)methyl]-5-ethenyl-1-(ethylamino)cyclohexane-1-carboxamide?
N-tert-butyl-2-[(dibenzylamino)methyl]-5-ethenyl-1-(ethylamino)cyclohexane-1-carboxamide has a molecular weight of 461.69 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(dibenzylamino)methyl]-5-ethenyl-1-(ethylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 164804162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).