N-cyclopentyl-2-methyl-N-[2-methyl-1-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-1-enyl]-4-nitroaniline

C30H34N2O3 — CID 142198213

IUPACN-cyclopentyl-2-methyl-N-[2-methyl-1-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-1-enyl]-4-nitroaniline
SMILESCC(C)=C(C1=CC=C(OCc2ccccc2)C=CC1)N(c1ccc([N+](=O)[O-])cc1C)C1CCCC1
InChIInChI=1S/C30H34N2O3/c1-22(2)30(25-12-9-15-28(18-16-25)35-21-24-10-5-4-6-11-24)31(26-13-7-8-14-26)29-19-17-27(32(33)34)20-23(29)3/h4-6,9-11,15-20,26H,7-8,12-14,21H2,1-3H3
InChIKeyAEQTWNHWEIIHNQ-UHFFFAOYSA-N
MW470.61 g/mol
LogP7.93
Rot. Bonds8

About N-cyclopentyl-2-methyl-N-[2-methyl-1-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-1-enyl]-4-nitroaniline

N-cyclopentyl-2-methyl-N-[2-methyl-1-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-1-enyl]-4-nitroaniline (PubChem CID 142198213) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is N-cyclopentyl-2-methyl-N-[2-methyl-1-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-1-enyl]-4-nitroaniline.

Molecular Properties

Compound NameN-cyclopentyl-2-methyl-N-[2-methyl-1-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-1-enyl]-4-nitroaniline
PubChem CID142198213
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC NameN-cyclopentyl-2-methyl-N-[2-methyl-1-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-1-enyl]-4-nitroaniline
SMILESCC(C)=C(C1=CC=C(OCc2ccccc2)C=CC1)N(c1ccc([N+](=O)[O-])cc1C)C1CCCC1
InChIInChI=1S/C30H34N2O3/c1-22(2)30(25-12-9-15-28(18-16-25)35-21-24-10-5-4-6-11-24)31(26-13-7-8-14-26)29-19-17-27(32(33)34)20-23(29)3/h4-6,9-11,15-20,26H,7-8,12-14,21H2,1-3H3
InChIKeyAEQTWNHWEIIHNQ-UHFFFAOYSA-N
XLogP7.93
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene
CID 171774334
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N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide
CID 80656420
2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
CID 43213288
benzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate
CID 18180237
N-cyclopentyl-N-ethyl-2-fluoro-4-nitrobenzamide
CID 87024573
(4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98375440
N-hexyl-N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide
CID 24806422
1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde
CID 175145304
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
1-(cyclohexyloxymethyl)-3-nitrobenzene
CID 11264832
N-cyclohexyl-N-ethyl-2,4-dinitroaniline
CID 9282678

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-methyl-N-[2-methyl-1-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-1-enyl]-4-nitroaniline?
The IUPAC name of N-cyclopentyl-2-methyl-N-[2-methyl-1-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-1-enyl]-4-nitroaniline (CID 142198213) is N-cyclopentyl-2-methyl-N-[2-methyl-1-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-1-enyl]-4-nitroaniline.
What is the SMILES notation for N-cyclopentyl-2-methyl-N-[2-methyl-1-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-1-enyl]-4-nitroaniline?
The canonical SMILES for N-cyclopentyl-2-methyl-N-[2-methyl-1-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-1-enyl]-4-nitroaniline is CC(C)=C(C1=CC=C(OCc2ccccc2)C=CC1)N(c1ccc([N+](=O)[O-])cc1C)C1CCCC1.
What is the InChIKey of N-cyclopentyl-2-methyl-N-[2-methyl-1-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-1-enyl]-4-nitroaniline?
The InChIKey is AEQTWNHWEIIHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-22(2)30(25-12-9-15-28(18-16-25)35-21-24-10-5-4-6-11-24)31(26-13-7-8-14-26)29-19-17-27(32(33)34)20-23(29)3/h4-6,9-11,15-20,26H,7-8,12-14,21H2,1-3H3.
What are the key properties of N-cyclopentyl-2-methyl-N-[2-methyl-1-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-1-enyl]-4-nitroaniline?
N-cyclopentyl-2-methyl-N-[2-methyl-1-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-1-enyl]-4-nitroaniline has a molecular weight of 470.61 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-methyl-N-[2-methyl-1-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-1-enyl]-4-nitroaniline is sourced from PubChem (CID 142198213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).