tert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate

C25H35N3O2 — CID 122417502

IUPACtert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2ccccc2)(CNc2ccccc2N)CC1
InChIInChI=1S/C25H35N3O2/c1-24(2,3)30-23(29)28-17-15-25(16-18-28,14-13-20-9-5-4-6-10-20)19-27-22-12-8-7-11-21(22)26/h4-12,27H,13-19,26H2,1-3H3
InChIKeyBSRZZGFSFMHDRC-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.33
Rot. Bonds6

About tert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate

tert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate (PubChem CID 122417502) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is tert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate
PubChem CID122417502
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Nametert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2ccccc2)(CNc2ccccc2N)CC1
InChIInChI=1S/C25H35N3O2/c1-24(2,3)30-23(29)28-17-15-25(16-18-28,14-13-20-9-5-4-6-10-20)19-27-22-12-8-7-11-21(22)26/h4-12,27H,13-19,26H2,1-3H3
InChIKeyBSRZZGFSFMHDRC-UHFFFAOYSA-N
XLogP5.33
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)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

tert-butyl 4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carboxylate
CID 135323439
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143220733
4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074216
tert-butyl 4-(benzylamino)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 146249261
2-[4-(2-phenylethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]acetic acid
CID 101473695
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 3-(3,3-dimethyloxetan-2-yl)-3-(2-phenylethyl)pyrrolidine-1-carboxylate
CID 135323175
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 45074121
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate (CID 122417502) is tert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2ccccc2)(CNc2ccccc2N)CC1.
What is the InChIKey of tert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate?
The InChIKey is BSRZZGFSFMHDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-24(2,3)30-23(29)28-17-15-25(16-18-28,14-13-20-9-5-4-6-10-20)19-27-22-12-8-7-11-21(22)26/h4-12,27H,13-19,26H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate?
tert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate has a molecular weight of 409.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-aminoanilino)methyl]-4-(2-phenylethyl)piperidine-1-carboxylate is sourced from PubChem (CID 122417502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).