benzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane

C28H36N4O13 — CID 159435883

IUPACbenzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane
SMILESC1CCOC1.NCCN.O=C(NCCNC(=O)OCc1ccccc1)OCc1ccccc1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C18H20N2O4.C4H8O.C2H8N2.4CO2/c21-17(23-13-15-7-3-1-4-8-15)19-11-12-20-18(22)24-14-16-9-5-2-6-10-16;1-2-4-5-3-1;3-1-2-4;4*2-1-3/h1-10H,11-14H2,(H,19,21)(H,20,22);1-4H2;1-4H2;;;;
InChIKeyLROOJXZDEAZQMC-UHFFFAOYSA-N
MW636.61 g/mol
LogP0.21
Rot. Bonds8

About benzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane

benzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane (PubChem CID 159435883) has the molecular formula C28H36N4O13 and a molecular weight of 636.61 g/mol. Its IUPAC name is benzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane.

Molecular Properties

Compound Namebenzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane
PubChem CID159435883
Molecular FormulaC28H36N4O13
Molecular Weight636.61 g/mol
Exact Mass636.23
IUPAC Namebenzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane
SMILESC1CCOC1.NCCN.O=C(NCCNC(=O)OCc1ccccc1)OCc1ccccc1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C18H20N2O4.C4H8O.C2H8N2.4CO2/c21-17(23-13-15-7-3-1-4-8-15)19-11-12-20-18(22)24-14-16-9-5-2-6-10-16;1-2-4-5-3-1;3-1-2-4;4*2-1-3/h1-10H,11-14H2,(H,19,21)(H,20,22);1-4H2;1-4H2;;;;
InChIKeyLROOJXZDEAZQMC-UHFFFAOYSA-N
XLogP0.21
TPSA274.49 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.61
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-[2-[1-(2-aminoethoxy)cyclohexyl]oxyethyl]carbamate
CID 58275737
2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid
CID 151534176
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872
benzyl N-[2-(butanoylamino)ethyl]carbamate
CID 130774623
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CID 163963342

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane?
The IUPAC name of benzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane (CID 159435883) is benzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane.
What is the SMILES notation for benzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane?
The canonical SMILES for benzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane is C1CCOC1.NCCN.O=C(NCCNC(=O)OCc1ccccc1)OCc1ccccc1.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of benzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane?
The InChIKey is LROOJXZDEAZQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4.C4H8O.C2H8N2.4CO2/c21-17(23-13-15-7-3-1-4-8-15)19-11-12-20-18(22)24-14-16-9-5-2-6-10-16;1-2-4-5-3-1;3-1-2-4;4*2-1-3/h1-10H,11-14H2,(H,19,21)(H,20,22);1-4H2;1-4H2;;;;.
What are the key properties of benzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane?
benzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane has a molecular weight of 636.61 g/mol, XLogP of 0.21, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane is sourced from PubChem (CID 159435883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).