ethyl N-(1-cyanocyclopropyl)-N-[[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]methyl]carbamate

C25H26N4O5 — CID 86713401

IUPACethyl N-(1-cyanocyclopropyl)-N-[[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]methyl]carbamate
SMILESCCOC(=O)N(Cc1ccc(-c2ccc(C(=O)N3CCCC3)cc2)cc1[N+](=O)[O-])C1(C#N)CC1
InChIInChI=1S/C25H26N4O5/c1-2-34-24(31)28(25(17-26)11-12-25)16-21-10-9-20(15-22(21)29(32)33)18-5-7-19(8-6-18)23(30)27-13-3-4-14-27/h5-10,15H,2-4,11-14,16H2,1H3
InChIKeyUJIFLHHSJKCGHS-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.51
Rot. Bonds7

About ethyl N-(1-cyanocyclopropyl)-N-[[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]methyl]carbamate

ethyl N-(1-cyanocyclopropyl)-N-[[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]methyl]carbamate (PubChem CID 86713401) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is ethyl N-(1-cyanocyclopropyl)-N-[[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-(1-cyanocyclopropyl)-N-[[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]methyl]carbamate
PubChem CID86713401
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Nameethyl N-(1-cyanocyclopropyl)-N-[[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]methyl]carbamate
SMILESCCOC(=O)N(Cc1ccc(-c2ccc(C(=O)N3CCCC3)cc2)cc1[N+](=O)[O-])C1(C#N)CC1
InChIInChI=1S/C25H26N4O5/c1-2-34-24(31)28(25(17-26)11-12-25)16-21-10-9-20(15-22(21)29(32)33)18-5-7-19(8-6-18)23(30)27-13-3-4-14-27/h5-10,15H,2-4,11-14,16H2,1H3
InChIKeyUJIFLHHSJKCGHS-UHFFFAOYSA-N
XLogP4.51
TPSA116.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-cyanocyclopropyl)-N-[[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]methyl]carbamate?
The IUPAC name of ethyl N-(1-cyanocyclopropyl)-N-[[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]methyl]carbamate (CID 86713401) is ethyl N-(1-cyanocyclopropyl)-N-[[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for ethyl N-(1-cyanocyclopropyl)-N-[[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]methyl]carbamate?
The canonical SMILES for ethyl N-(1-cyanocyclopropyl)-N-[[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]methyl]carbamate is CCOC(=O)N(Cc1ccc(-c2ccc(C(=O)N3CCCC3)cc2)cc1[N+](=O)[O-])C1(C#N)CC1.
What is the InChIKey of ethyl N-(1-cyanocyclopropyl)-N-[[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]methyl]carbamate?
The InChIKey is UJIFLHHSJKCGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-2-34-24(31)28(25(17-26)11-12-25)16-21-10-9-20(15-22(21)29(32)33)18-5-7-19(8-6-18)23(30)27-13-3-4-14-27/h5-10,15H,2-4,11-14,16H2,1H3.
What are the key properties of ethyl N-(1-cyanocyclopropyl)-N-[[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]methyl]carbamate?
ethyl N-(1-cyanocyclopropyl)-N-[[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]methyl]carbamate has a molecular weight of 462.51 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-cyanocyclopropyl)-N-[[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 86713401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).