methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate

C21H25ClFN3O3 — CID 23933553

IUPACmethyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate
SMILESCOC(=O)Nc1ccc(Cl)c(CN(CC(C)(C)CN)C(=O)c2cccc(F)c2)c1
InChIInChI=1S/C21H25ClFN3O3/c1-21(2,12-24)13-26(19(27)14-5-4-6-16(23)9-14)11-15-10-17(7-8-18(15)22)25-20(28)29-3/h4-10H,11-13,24H2,1-3H3,(H,25,28)
InChIKeyFUPHATFDDJRICO-UHFFFAOYSA-N
MW421.90 g/mol
LogP4.28
Rot. Bonds7

About methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate

methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate (PubChem CID 23933553) has the molecular formula C21H25ClFN3O3 and a molecular weight of 421.90 g/mol. Its IUPAC name is methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate
PubChem CID23933553
Molecular FormulaC21H25ClFN3O3
Molecular Weight421.90 g/mol
Exact Mass421.16
IUPAC Namemethyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate
SMILESCOC(=O)Nc1ccc(Cl)c(CN(CC(C)(C)CN)C(=O)c2cccc(F)c2)c1
InChIInChI=1S/C21H25ClFN3O3/c1-21(2,12-24)13-26(19(27)14-5-4-6-16(23)9-14)11-15-10-17(7-8-18(15)22)25-20(28)29-3/h4-10H,11-13,24H2,1-3H3,(H,25,28)
InChIKeyFUPHATFDDJRICO-UHFFFAOYSA-N
XLogP4.28
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate with MolForge

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide
CID 23883500
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclopropanecarbonylamino)phenyl]methyl]-3-fluorobenzamide
CID 23795138
N-[3-[[(3-amino-2,2-dimethylpropyl)-benzoylamino]methyl]-4-chlorophenyl]-3-methoxybenzamide
CID 23736687
N-(3-amino-2,2-dimethylpropyl)-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23736138
N-[(5-acetamido-2-chlorophenyl)methyl]-N-(3-amino-2,2-dimethylpropyl)-4-cyanobenzamide
CID 23938506
N-[3-[[3-aminopropyl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]-3,4-dimethoxybenzamide
CID 23913299
N-[4-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 23937548
N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23799827
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23995093
N-(3-amino-2,2-dimethylpropyl)-N-[[2-chloro-5-(cyclohexanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
CID 23848981
N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-ethyl-3-fluorobenzamide
CID 107990619
N-[3-[[(3-amino-2,2-dimethylpropyl)-(cyclopropanecarbonyl)amino]methyl]-4-chlorophenyl]cyclobutanecarboxamide
CID 23742097

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate?
The IUPAC name of methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate (CID 23933553) is methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate.
What is the SMILES notation for methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate?
The canonical SMILES for methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate is COC(=O)Nc1ccc(Cl)c(CN(CC(C)(C)CN)C(=O)c2cccc(F)c2)c1.
What is the InChIKey of methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate?
The InChIKey is FUPHATFDDJRICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O3/c1-21(2,12-24)13-26(19(27)14-5-4-6-16(23)9-14)11-15-10-17(7-8-18(15)22)25-20(28)29-3/h4-10H,11-13,24H2,1-3H3,(H,25,28).
What are the key properties of methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate?
methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate has a molecular weight of 421.90 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate is sourced from PubChem (CID 23933553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).