tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate

C19H27Cl2N3O4 — CID 100623657

IUPACtert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate
SMILESCOCC1(C(=O)Nc2cc(Cl)c(N)c(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27Cl2N3O4/c1-18(2,3)28-17(26)24-7-5-19(6-8-24,11-27-4)16(25)23-12-9-13(20)15(22)14(21)10-12/h9-10H,5-8,11,22H2,1-4H3,(H,23,25)
InChIKeySEQGIGGIIVQOOY-UHFFFAOYSA-N
MW432.35 g/mol
LogP4.18
Rot. Bonds4

About tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate

tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate (PubChem CID 100623657) has the molecular formula C19H27Cl2N3O4 and a molecular weight of 432.35 g/mol. Its IUPAC name is tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate
PubChem CID100623657
Molecular FormulaC19H27Cl2N3O4
Molecular Weight432.35 g/mol
Exact Mass431.14
IUPAC Nametert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate
SMILESCOCC1(C(=O)Nc2cc(Cl)c(N)c(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27Cl2N3O4/c1-18(2,3)28-17(26)24-7-5-19(6-8-24,11-27-4)16(25)23-12-9-13(20)15(22)14(21)10-12/h9-10H,5-8,11,22H2,1-4H3,(H,23,25)
InChIKeySEQGIGGIIVQOOY-UHFFFAOYSA-N
XLogP4.18
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
tert-butyl 4-[(3-carbamoylphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate
CID 71911196
tert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate
CID 71909700
3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 166422341
tert-butyl 4-[(3-tert-butylphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate
CID 86635224
tert-butyl 4-(aminomethyl)-4-[(5-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 59322318
tert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 118142608
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165495257
tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
CID 18007686
tert-butyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,4-diazepane-1-carboxylate
CID 2815818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate (CID 100623657) is tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate is COCC1(C(=O)Nc2cc(Cl)c(N)c(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate?
The InChIKey is SEQGIGGIIVQOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2N3O4/c1-18(2,3)28-17(26)24-7-5-19(6-8-24,11-27-4)16(25)23-12-9-13(20)15(22)14(21)10-12/h9-10H,5-8,11,22H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate?
tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate has a molecular weight of 432.35 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 100623657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).