benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate

C20H23BrN2O2 — CID 170459934

IUPACbenzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CNc2cccc(Br)c2)CC1
InChIInChI=1S/C20H23BrN2O2/c21-18-7-4-8-19(13-18)22-14-16-9-11-23(12-10-16)20(24)25-15-17-5-2-1-3-6-17/h1-8,13,16,22H,9-12,14-15H2
InChIKeyVPNYOSHDNXTVDX-UHFFFAOYSA-N
MW403.32 g/mol
LogP4.91
Rot. Bonds5

About benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate

benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate (PubChem CID 170459934) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate
PubChem CID170459934
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Namebenzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CNc2cccc(Br)c2)CC1
InChIInChI=1S/C20H23BrN2O2/c21-18-7-4-8-19(13-18)22-14-16-9-11-23(12-10-16)20(24)25-15-17-5-2-1-3-6-17/h1-8,13,16,22H,9-12,14-15H2
InChIKeyVPNYOSHDNXTVDX-UHFFFAOYSA-N
XLogP4.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-[(4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 170459932
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 166624826
benzyl 4-(3-aminocyclobutyl)piperidine-1-carboxylate
CID 166595522
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate (CID 170459934) is benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CNc2cccc(Br)c2)CC1.
What is the InChIKey of benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate?
The InChIKey is VPNYOSHDNXTVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c21-18-7-4-8-19(13-18)22-14-16-9-11-23(12-10-16)20(24)25-15-17-5-2-1-3-6-17/h1-8,13,16,22H,9-12,14-15H2.
What are the key properties of benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate?
benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate has a molecular weight of 403.32 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 170459934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).