methyl N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]carbamate

C21H33N3O3 — CID 23940373

IUPACmethyl N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CN(C(=O)CC(C)(C)C)C2CCC(N)CC2)cc1
InChIInChI=1S/C21H33N3O3/c1-21(2,3)13-19(25)24(18-11-7-16(22)8-12-18)14-15-5-9-17(10-6-15)23-20(26)27-4/h5-6,9-10,16,18H,7-8,11-14,22H2,1-4H3,(H,23,26)
InChIKeyCAEZCZFMKCVRJT-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.90
Rot. Bonds5

About methyl N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]carbamate

methyl N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]carbamate (PubChem CID 23940373) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is methyl N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]carbamate
PubChem CID23940373
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Namemethyl N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CN(C(=O)CC(C)(C)C)C2CCC(N)CC2)cc1
InChIInChI=1S/C21H33N3O3/c1-21(2,3)13-19(25)24(18-11-7-16(22)8-12-18)14-15-5-9-17(10-6-15)23-20(26)27-4/h5-6,9-10,16,18H,7-8,11-14,22H2,1-4H3,(H,23,26)
InChIKeyCAEZCZFMKCVRJT-UHFFFAOYSA-N
XLogP3.90
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide
CID 23848555
[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid
CID 23731868
N-[(3-acetamidophenyl)methyl]-N-(4-aminocyclohexyl)-3,3-dimethylbutanamide
CID 23963683
N-(4-aminocyclohexyl)-N-ethyl-3,3-dimethylbutanamide
CID 79116038
tert-butyl N-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]carbamate
CID 60596382
N-[4-[[(4-aminocyclohexyl)-benzoylamino]methyl]phenyl]benzamide
CID 23913041
N-[(4-acetamidophenyl)methyl]-N-(4-aminocyclohexyl)-3,5-difluorobenzamide
CID 23738640
N-[2-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-fluorobenzamide
CID 23762344
2-(4-acetamidophenyl)-N-cyclopropyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 31819420
2-amino-N-[(4-tert-butylphenyl)methyl]-N-cyclopropylacetamide
CID 39360756
4-amino-N-[4-[(dimethylamino)methyl]phenyl]cyclohexane-1-carboxamide
CID 60849621
N-[4-[[(2-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]-4-methylthiadiazole-5-carboxamide
CID 23962902

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]carbamate (CID 23940373) is methyl N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CN(C(=O)CC(C)(C)C)C2CCC(N)CC2)cc1.
What is the InChIKey of methyl N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]carbamate?
The InChIKey is CAEZCZFMKCVRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-21(2,3)13-19(25)24(18-11-7-16(22)8-12-18)14-15-5-9-17(10-6-15)23-20(26)27-4/h5-6,9-10,16,18H,7-8,11-14,22H2,1-4H3,(H,23,26).
What are the key properties of methyl N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]carbamate?
methyl N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]carbamate has a molecular weight of 375.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 23940373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).