benzyl 4-[[4-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate;hydrochloride

C21H26ClN3O3 — CID 165436550

IUPACbenzyl 4-[[4-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate;hydrochloride
SMILESCl.NCc1ccc(C(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3.ClH/c22-14-16-6-8-18(9-7-16)20(25)23-19-10-12-24(13-11-19)21(26)27-15-17-4-2-1-3-5-17;/h1-9,19H,10-15,22H2,(H,23,25);1H
InChIKeyYJAHUHVJCZHOCV-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.10
Rot. Bonds5

About benzyl 4-[[4-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate;hydrochloride

benzyl 4-[[4-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate;hydrochloride (PubChem CID 165436550) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is benzyl 4-[[4-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 4-[[4-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate;hydrochloride
PubChem CID165436550
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Namebenzyl 4-[[4-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate;hydrochloride
SMILESCl.NCc1ccc(C(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3.ClH/c22-14-16-6-8-18(9-7-16)20(25)23-19-10-12-24(13-11-19)21(26)27-15-17-4-2-1-3-5-17;/h1-9,19H,10-15,22H2,(H,23,25);1H
InChIKeyYJAHUHVJCZHOCV-UHFFFAOYSA-N
XLogP3.10
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate;hydrochloride?
The IUPAC name of benzyl 4-[[4-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate;hydrochloride (CID 165436550) is benzyl 4-[[4-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 4-[[4-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for benzyl 4-[[4-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate;hydrochloride is Cl.NCc1ccc(C(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 4-[[4-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate;hydrochloride?
The InChIKey is YJAHUHVJCZHOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.ClH/c22-14-16-6-8-18(9-7-16)20(25)23-19-10-12-24(13-11-19)21(26)27-15-17-4-2-1-3-5-17;/h1-9,19H,10-15,22H2,(H,23,25);1H.
What are the key properties of benzyl 4-[[4-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate;hydrochloride?
benzyl 4-[[4-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 165436550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).