zinc tert-butyl N-[3-[3-[di(ethyl)amino]propyl-(2-hydroxyethyl)amino]propyl]carbamate

C17H35N3O3Zn — CID 164540767

IUPACzinc tert-butyl N-[3-[3-[di(ethyl)amino]propyl-(2-hydroxyethyl)amino]propyl]carbamate
SMILES[CH2-]CN(C[CH2-])CCCN(CCO)CCCNC(=O)OC(C)(C)C.[Zn+2]
InChIInChI=1S/C17H35N3O3.Zn/c1-6-19(7-2)12-9-13-20(14-15-21)11-8-10-18-16(22)23-17(3,4)5;/h21H,1-2,6-15H2,3-5H3,(H,18,22);/q-2;+2
InChIKeyHVIFETMHONJDEN-UHFFFAOYSA-N
MW394.88 g/mol
LogP1.55
Rot. Bonds12

About zinc tert-butyl N-[3-[3-[di(ethyl)amino]propyl-(2-hydroxyethyl)amino]propyl]carbamate

zinc tert-butyl N-[3-[3-[di(ethyl)amino]propyl-(2-hydroxyethyl)amino]propyl]carbamate (PubChem CID 164540767) has the molecular formula C17H35N3O3Zn and a molecular weight of 394.88 g/mol. Its IUPAC name is zinc tert-butyl N-[3-[3-[di(ethyl)amino]propyl-(2-hydroxyethyl)amino]propyl]carbamate.

Molecular Properties

Compound Namezinc tert-butyl N-[3-[3-[di(ethyl)amino]propyl-(2-hydroxyethyl)amino]propyl]carbamate
PubChem CID164540767
Molecular FormulaC17H35N3O3Zn
Molecular Weight394.88 g/mol
Exact Mass393.20
IUPAC Namezinc tert-butyl N-[3-[3-[di(ethyl)amino]propyl-(2-hydroxyethyl)amino]propyl]carbamate
SMILES[CH2-]CN(C[CH2-])CCCN(CCO)CCCNC(=O)OC(C)(C)C.[Zn+2]
InChIInChI=1S/C17H35N3O3.Zn/c1-6-19(7-2)12-9-13-20(14-15-21)11-8-10-18-16(22)23-17(3,4)5;/h21H,1-2,6-15H2,3-5H3,(H,18,22);/q-2;+2
InChIKeyHVIFETMHONJDEN-UHFFFAOYSA-N
XLogP1.55
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 71722610
3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 169130897
tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate
CID 59987238
tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate
CID 10787851
2-[carboxymethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetic acid
CID 141486592
tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate
CID 170082175
tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11092722
tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 11849566
tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate
CID 59987226
tert-butyl N-[2-[ethyl(4-hydroxybutyl)amino]ethyl]carbamate
CID 177165259
tert-butyl N-(4-hydroxybutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
CID 11237430

Frequently Asked Questions

What is the IUPAC name of zinc tert-butyl N-[3-[3-[di(ethyl)amino]propyl-(2-hydroxyethyl)amino]propyl]carbamate?
The IUPAC name of zinc tert-butyl N-[3-[3-[di(ethyl)amino]propyl-(2-hydroxyethyl)amino]propyl]carbamate (CID 164540767) is zinc tert-butyl N-[3-[3-[di(ethyl)amino]propyl-(2-hydroxyethyl)amino]propyl]carbamate.
What is the SMILES notation for zinc tert-butyl N-[3-[3-[di(ethyl)amino]propyl-(2-hydroxyethyl)amino]propyl]carbamate?
The canonical SMILES for zinc tert-butyl N-[3-[3-[di(ethyl)amino]propyl-(2-hydroxyethyl)amino]propyl]carbamate is [CH2-]CN(C[CH2-])CCCN(CCO)CCCNC(=O)OC(C)(C)C.[Zn+2].
What is the InChIKey of zinc tert-butyl N-[3-[3-[di(ethyl)amino]propyl-(2-hydroxyethyl)amino]propyl]carbamate?
The InChIKey is HVIFETMHONJDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O3.Zn/c1-6-19(7-2)12-9-13-20(14-15-21)11-8-10-18-16(22)23-17(3,4)5;/h21H,1-2,6-15H2,3-5H3,(H,18,22);/q-2;+2.
What are the key properties of zinc tert-butyl N-[3-[3-[di(ethyl)amino]propyl-(2-hydroxyethyl)amino]propyl]carbamate?
zinc tert-butyl N-[3-[3-[di(ethyl)amino]propyl-(2-hydroxyethyl)amino]propyl]carbamate has a molecular weight of 394.88 g/mol, XLogP of 1.55, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc tert-butyl N-[3-[3-[di(ethyl)amino]propyl-(2-hydroxyethyl)amino]propyl]carbamate is sourced from PubChem (CID 164540767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).