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

C14H21N5O2 — CID 174446880

IUPACbenzyl N-[amino-[4-(aminomethyl)piperazin-1-yl]methylidene]carbamate
SMILESNCN1CCN(C(N)=NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C14H21N5O2/c15-11-18-6-8-19(9-7-18)13(16)17-14(20)21-10-12-4-2-1-3-5-12/h1-5H,6-11,15H2,(H2,16,17,20)
InChIKeyRRAHLAFZDBJVFU-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.17
Rot. Bonds3

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

benzyl N-[amino-[4-(aminomethyl)piperazin-1-yl]methylidene]carbamate (PubChem CID 174446880) has the molecular formula C14H21N5O2 and a molecular weight of 291.35 g/mol. Its IUPAC name is benzyl N-[amino-[4-(aminomethyl)piperazin-1-yl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[4-(aminomethyl)piperazin-1-yl]methylidene]carbamate
PubChem CID174446880
Molecular FormulaC14H21N5O2
Molecular Weight291.35 g/mol
Exact Mass291.17
IUPAC Namebenzyl N-[amino-[4-(aminomethyl)piperazin-1-yl]methylidene]carbamate
SMILESNCN1CCN(C(N)=NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C14H21N5O2/c15-11-18-6-8-19(9-7-18)13(16)17-14(20)21-10-12-4-2-1-3-5-12/h1-5H,6-11,15H2,(H2,16,17,20)
InChIKeyRRAHLAFZDBJVFU-UHFFFAOYSA-N
XLogP0.17
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate
CID 11130036
benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate
CID 22257601
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 2-[4-(2-aminoacetyl)piperazin-1-yl]acetate
CID 67570184
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
benzyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 166610780
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazine-1-carboxylate
CID 166694268
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626

Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[4-(aminomethyl)piperazin-1-yl]methylidene]carbamate?
The IUPAC name of benzyl N-[amino-[4-(aminomethyl)piperazin-1-yl]methylidene]carbamate (CID 174446880) is benzyl N-[amino-[4-(aminomethyl)piperazin-1-yl]methylidene]carbamate.
What is the SMILES notation for benzyl N-[amino-[4-(aminomethyl)piperazin-1-yl]methylidene]carbamate?
The canonical SMILES for benzyl N-[amino-[4-(aminomethyl)piperazin-1-yl]methylidene]carbamate is NCN1CCN(C(N)=NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[amino-[4-(aminomethyl)piperazin-1-yl]methylidene]carbamate?
The InChIKey is RRAHLAFZDBJVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c15-11-18-6-8-19(9-7-18)13(16)17-14(20)21-10-12-4-2-1-3-5-12/h1-5H,6-11,15H2,(H2,16,17,20).
What are the key properties of benzyl N-[amino-[4-(aminomethyl)piperazin-1-yl]methylidene]carbamate?
benzyl N-[amino-[4-(aminomethyl)piperazin-1-yl]methylidene]carbamate has a molecular weight of 291.35 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[amino-[4-(aminomethyl)piperazin-1-yl]methylidene]carbamate is sourced from PubChem (CID 174446880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).