[4-(1-cyclopropylethoxy)-3-nitrophenyl]methyl N-[4-(diethylamino)-2-methylphenyl]carbamate

C24H31N3O5 — CID 22889617

IUPAC[4-(1-cyclopropylethoxy)-3-nitrophenyl]methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCc2ccc(OC(C)C3CC3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C24H31N3O5/c1-5-26(6-2)20-10-11-21(16(3)13-20)25-24(28)31-15-18-7-12-23(22(14-18)27(29)30)32-17(4)19-8-9-19/h7,10-14,17,19H,5-6,8-9,15H2,1-4H3,(H,25,28)
InChIKeyPWXWFRYWWQZXLJ-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.68
Rot. Bonds10

About [4-(1-cyclopropylethoxy)-3-nitrophenyl]methyl N-[4-(diethylamino)-2-methylphenyl]carbamate

[4-(1-cyclopropylethoxy)-3-nitrophenyl]methyl N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 22889617) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is [4-(1-cyclopropylethoxy)-3-nitrophenyl]methyl N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name[4-(1-cyclopropylethoxy)-3-nitrophenyl]methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID22889617
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name[4-(1-cyclopropylethoxy)-3-nitrophenyl]methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCc2ccc(OC(C)C3CC3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C24H31N3O5/c1-5-26(6-2)20-10-11-21(16(3)13-20)25-24(28)31-15-18-7-12-23(22(14-18)27(29)30)32-17(4)19-8-9-19/h7,10-14,17,19H,5-6,8-9,15H2,1-4H3,(H,25,28)
InChIKeyPWXWFRYWWQZXLJ-UHFFFAOYSA-N
XLogP5.68
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
[2-(carbazol-9-ylmethoxy)-5-nitrophenyl]methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 23550595
N-[4-(diethylamino)-2-methylphenyl]cyclohexanecarboxamide
CID 837088
ethyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
CID 113001689
N-(4-chloro-3-nitrophenyl)-N'-[4-(diethylamino)-2-methylphenyl]oxamide
CID 108512851
[4-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)phenyl]methyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 22095153
N-[4-(diethylamino)-2-methylphenyl]-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108955868
(2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide
CID 22690785
2-(cyclopropylamino)-N-[4-(diethylamino)-2-methylphenyl]acetamide
CID 108992892
N-[4-(diethylamino)-2-methylphenyl]-2-(4-propan-2-yloxyanilino)acetamide
CID 109009396
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-3-methylbutanamide
CID 113001640
ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate
CID 79356770

Frequently Asked Questions

What is the IUPAC name of [4-(1-cyclopropylethoxy)-3-nitrophenyl]methyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of [4-(1-cyclopropylethoxy)-3-nitrophenyl]methyl N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 22889617) is [4-(1-cyclopropylethoxy)-3-nitrophenyl]methyl N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for [4-(1-cyclopropylethoxy)-3-nitrophenyl]methyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for [4-(1-cyclopropylethoxy)-3-nitrophenyl]methyl N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OCc2ccc(OC(C)C3CC3)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of [4-(1-cyclopropylethoxy)-3-nitrophenyl]methyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is PWXWFRYWWQZXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-5-26(6-2)20-10-11-21(16(3)13-20)25-24(28)31-15-18-7-12-23(22(14-18)27(29)30)32-17(4)19-8-9-19/h7,10-14,17,19H,5-6,8-9,15H2,1-4H3,(H,25,28).
What are the key properties of [4-(1-cyclopropylethoxy)-3-nitrophenyl]methyl N-[4-(diethylamino)-2-methylphenyl]carbamate?
[4-(1-cyclopropylethoxy)-3-nitrophenyl]methyl N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 441.53 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-cyclopropylethoxy)-3-nitrophenyl]methyl N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 22889617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).