tert-butyl N-[1-[[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]methyl]cycloheptyl]carbamate

C23H36N4O4 — CID 32611176

IUPACtert-butyl N-[1-[[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]methyl]cycloheptyl]carbamate
SMILESCc1cccc(NC(=O)NCC(=O)NCC2(NC(=O)OC(C)(C)C)CCCCCC2)c1
InChIInChI=1S/C23H36N4O4/c1-17-10-9-11-18(14-17)26-20(29)24-15-19(28)25-16-23(12-7-5-6-8-13-23)27-21(30)31-22(2,3)4/h9-11,14H,5-8,12-13,15-16H2,1-4H3,(H,25,28)(H,27,30)(H2,24,26,29)
InChIKeyMZOPJYFYSVHYKV-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.85
Rot. Bonds6

About tert-butyl N-[1-[[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]methyl]cycloheptyl]carbamate

tert-butyl N-[1-[[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]methyl]cycloheptyl]carbamate (PubChem CID 32611176) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is tert-butyl N-[1-[[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]methyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]methyl]cycloheptyl]carbamate
PubChem CID32611176
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Nametert-butyl N-[1-[[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]methyl]cycloheptyl]carbamate
SMILESCc1cccc(NC(=O)NCC(=O)NCC2(NC(=O)OC(C)(C)C)CCCCCC2)c1
InChIInChI=1S/C23H36N4O4/c1-17-10-9-11-18(14-17)26-20(29)24-15-19(28)25-16-23(12-7-5-6-8-13-23)27-21(30)31-22(2,3)4/h9-11,14H,5-8,12-13,15-16H2,1-4H3,(H,25,28)(H,27,30)(H2,24,26,29)
InChIKeyMZOPJYFYSVHYKV-UHFFFAOYSA-N
XLogP3.85
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[1-(3-acetamidophenyl)ethylcarbamoylamino]methyl]cycloheptyl]carbamate
CID 47048330
N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 60555754
tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate
CID 31862544
tert-butyl N-[1-[[1-(3-methylphenyl)ethylamino]methyl]cyclobutyl]carbamate
CID 107243282
2-[1-(methylamino)cyclohexyl]-N-(3-methylphenyl)acetamide
CID 65240773
2-[(3-methylphenyl)carbamoylamino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 38743284
N-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 100636715
1-(3-methylphenyl)-3-[(1-phenylcyclohexyl)methyl]urea
CID 14977495
2-[[1-(hydroxymethyl)cyclopentyl]amino]-N-(3-methylphenyl)acetamide
CID 62518654
N-(3-fluorophenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 772239
tert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate
CID 55967344
2-[[1-(dimethylamino)cyclopentyl]methylamino]-N-(3-methylphenyl)acetamide
CID 78915363

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]methyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]methyl]cycloheptyl]carbamate (CID 32611176) is tert-butyl N-[1-[[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]methyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]methyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]methyl]cycloheptyl]carbamate is Cc1cccc(NC(=O)NCC(=O)NCC2(NC(=O)OC(C)(C)C)CCCCCC2)c1.
What is the InChIKey of tert-butyl N-[1-[[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]methyl]cycloheptyl]carbamate?
The InChIKey is MZOPJYFYSVHYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-17-10-9-11-18(14-17)26-20(29)24-15-19(28)25-16-23(12-7-5-6-8-13-23)27-21(30)31-22(2,3)4/h9-11,14H,5-8,12-13,15-16H2,1-4H3,(H,25,28)(H,27,30)(H2,24,26,29).
What are the key properties of tert-butyl N-[1-[[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]methyl]cycloheptyl]carbamate?
tert-butyl N-[1-[[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]methyl]cycloheptyl]carbamate has a molecular weight of 432.57 g/mol, XLogP of 3.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]methyl]cycloheptyl]carbamate is sourced from PubChem (CID 32611176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).