methyl 4-[[(2-aminophenyl)-phenylmethyl]amino]piperidine-1-carboxylate

C20H25N3O2 — CID 139982406

IUPACmethyl 4-[[(2-aminophenyl)-phenylmethyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(c2ccccc2)c2ccccc2N)CC1
InChIInChI=1S/C20H25N3O2/c1-25-20(24)23-13-11-16(12-14-23)22-19(15-7-3-2-4-8-15)17-9-5-6-10-18(17)21/h2-10,16,19,22H,11-14,21H2,1H3
InChIKeyLDBVXHZNVMTWAF-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.18
Rot. Bonds4

About methyl 4-[[(2-aminophenyl)-phenylmethyl]amino]piperidine-1-carboxylate

methyl 4-[[(2-aminophenyl)-phenylmethyl]amino]piperidine-1-carboxylate (PubChem CID 139982406) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 4-[[(2-aminophenyl)-phenylmethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2-aminophenyl)-phenylmethyl]amino]piperidine-1-carboxylate
PubChem CID139982406
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Namemethyl 4-[[(2-aminophenyl)-phenylmethyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(c2ccccc2)c2ccccc2N)CC1
InChIInChI=1S/C20H25N3O2/c1-25-20(24)23-13-11-16(12-14-23)22-19(15-7-3-2-4-8-15)17-9-5-6-10-18(17)21/h2-10,16,19,22H,11-14,21H2,1H3
InChIKeyLDBVXHZNVMTWAF-UHFFFAOYSA-N
XLogP3.18
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-[[(S)-(2-methoxyphenyl)-phenylmethyl]amino]piperidin-1-yl]propanoate
CID 97335092
ethyl 3-[4-[[(R)-(2-methoxyphenyl)-phenylmethyl]amino]piperidin-1-yl]propanoate
CID 97335093
methyl (3R)-3-[[(S)-phenyl(pyridin-2-yl)methyl]amino]pyrrolidine-1-carboxylate
CID 99781986
methyl 4-[methoxy(phenyl)methyl]piperidine-1-carboxylate
CID 110357816
N-benzhydryl-1-ethylpiperidin-4-amine
CID 3821522
N-[(2-aminophenyl)-phenylmethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 139982347
2-[(1-ethylpiperidin-4-yl)amino]-2-phenylacetic acid
CID 62110488
methyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 110818280
methyl 4-[(2-chlorobenzoyl)amino]piperidine-1-carboxylate
CID 47392418
N-benzhydryl-1-methylpiperidin-4-amine;dihydrochloride
CID 134094585
1-[4-(1-phenylethylamino)piperidin-1-yl]ethanone
CID 43222563
4-(1-phenylethylamino)piperidine-1-carboxylic acid
CID 152567393

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-aminophenyl)-phenylmethyl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[(2-aminophenyl)-phenylmethyl]amino]piperidine-1-carboxylate (CID 139982406) is methyl 4-[[(2-aminophenyl)-phenylmethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2-aminophenyl)-phenylmethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[(2-aminophenyl)-phenylmethyl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(NC(c2ccccc2)c2ccccc2N)CC1.
What is the InChIKey of methyl 4-[[(2-aminophenyl)-phenylmethyl]amino]piperidine-1-carboxylate?
The InChIKey is LDBVXHZNVMTWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-25-20(24)23-13-11-16(12-14-23)22-19(15-7-3-2-4-8-15)17-9-5-6-10-18(17)21/h2-10,16,19,22H,11-14,21H2,1H3.
What are the key properties of methyl 4-[[(2-aminophenyl)-phenylmethyl]amino]piperidine-1-carboxylate?
methyl 4-[[(2-aminophenyl)-phenylmethyl]amino]piperidine-1-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-aminophenyl)-phenylmethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 139982406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).