benzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate

C15H22N4O2 — CID 11130036

IUPACbenzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate
SMILESNCC1CCN(/C(N)=N/C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H22N4O2/c16-10-12-6-8-19(9-7-12)14(17)18-15(20)21-11-13-4-2-1-3-5-13/h1-5,12H,6-11,16H2,(H2,17,18,20)
InChIKeyDPYMTGLUMLGWDO-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.31
Rot. Bonds3

About benzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate

benzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate (PubChem CID 11130036) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is benzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate
PubChem CID11130036
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Namebenzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate
SMILESNCC1CCN(/C(N)=N/C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C15H22N4O2/c16-10-12-6-8-19(9-7-12)14(17)18-15(20)21-11-13-4-2-1-3-5-13/h1-5,12H,6-11,16H2,(H2,17,18,20)
InChIKeyDPYMTGLUMLGWDO-UHFFFAOYSA-N
XLogP1.31
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate
CID 22257601
benzyl N-[amino-[4-(aminomethyl)piperazin-1-yl]methylidene]carbamate
CID 174446880
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
2-[4-(aminomethyl)piperidin-1-yl]-2-(4-phenylmethoxyphenyl)acetamide
CID 68551003
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzylcyclopropyl)methanone
CID 119486293
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-phenylmethoxypropan-1-one;hydrochloride
CID 119484288
benzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride
CID 68584094
3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239

Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate?
The IUPAC name of benzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate (CID 11130036) is benzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate.
What is the SMILES notation for benzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate?
The canonical SMILES for benzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate is NCC1CCN(/C(N)=N/C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate?
The InChIKey is DPYMTGLUMLGWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c16-10-12-6-8-19(9-7-12)14(17)18-15(20)21-11-13-4-2-1-3-5-13/h1-5,12H,6-11,16H2,(H2,17,18,20).
What are the key properties of benzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate?
benzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate has a molecular weight of 290.37 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 11130036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).