N,N-bis(2-methylpropyl)-2-[(4-morpholin-4-ylphenyl)iminomethyl]-4-nitroaniline

C25H34N4O3 — CID 15996017

IUPACN,N-bis(2-methylpropyl)-2-[(4-morpholin-4-ylphenyl)iminomethyl]-4-nitroaniline
SMILESCC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H34N4O3/c1-19(2)17-28(18-20(3)4)25-10-9-24(29(30)31)15-21(25)16-26-22-5-7-23(8-6-22)27-11-13-32-14-12-27/h5-10,15-16,19-20H,11-14,17-18H2,1-4H3/b26-16+
InChIKeyMHTNWCADCODRQN-WGOQTCKBSA-N
MW438.57 g/mol
LogP5.30
Rot. Bonds9

About N,N-bis(2-methylpropyl)-2-[(4-morpholin-4-ylphenyl)iminomethyl]-4-nitroaniline

N,N-bis(2-methylpropyl)-2-[(4-morpholin-4-ylphenyl)iminomethyl]-4-nitroaniline (PubChem CID 15996017) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is N,N-bis(2-methylpropyl)-2-[(4-morpholin-4-ylphenyl)iminomethyl]-4-nitroaniline.

Molecular Properties

Compound NameN,N-bis(2-methylpropyl)-2-[(4-morpholin-4-ylphenyl)iminomethyl]-4-nitroaniline
PubChem CID15996017
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC NameN,N-bis(2-methylpropyl)-2-[(4-morpholin-4-ylphenyl)iminomethyl]-4-nitroaniline
SMILESCC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H34N4O3/c1-19(2)17-28(18-20(3)4)25-10-9-24(29(30)31)15-21(25)16-26-22-5-7-23(8-6-22)27-11-13-32-14-12-27/h5-10,15-16,19-20H,11-14,17-18H2,1-4H3/b26-16+
InChIKeyMHTNWCADCODRQN-WGOQTCKBSA-N
XLogP5.30
TPSA71.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

1-[(4-morpholin-4-ylphenyl)iminomethyl]-6-nitronaphthalen-2-ol
CID 135814326
4-nitro-2-[(4-piperidin-1-ylphenyl)iminomethyl]phenolate
CID 7568863
2-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-4-nitrophenol
CID 961055
4-[4-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]morpholin-3-one
CID 137092270
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
N,N-bis(2-methylpropyl)-2-[2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3662972
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-N-(4-morpholin-4-ylphenyl)methanimine
CID 1280891
2-methoxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-3-nitrophenol
CID 135799655
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
1-[(E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-3-phenylthiourea
CID 46501614
(NZ)-N-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydroxylamine
CID 126012263
N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 126003279

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methylpropyl)-2-[(4-morpholin-4-ylphenyl)iminomethyl]-4-nitroaniline?
The IUPAC name of N,N-bis(2-methylpropyl)-2-[(4-morpholin-4-ylphenyl)iminomethyl]-4-nitroaniline (CID 15996017) is N,N-bis(2-methylpropyl)-2-[(4-morpholin-4-ylphenyl)iminomethyl]-4-nitroaniline.
What is the SMILES notation for N,N-bis(2-methylpropyl)-2-[(4-morpholin-4-ylphenyl)iminomethyl]-4-nitroaniline?
The canonical SMILES for N,N-bis(2-methylpropyl)-2-[(4-morpholin-4-ylphenyl)iminomethyl]-4-nitroaniline is CC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCOCC2)cc1.
What is the InChIKey of N,N-bis(2-methylpropyl)-2-[(4-morpholin-4-ylphenyl)iminomethyl]-4-nitroaniline?
The InChIKey is MHTNWCADCODRQN-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-19(2)17-28(18-20(3)4)25-10-9-24(29(30)31)15-21(25)16-26-22-5-7-23(8-6-22)27-11-13-32-14-12-27/h5-10,15-16,19-20H,11-14,17-18H2,1-4H3/b26-16+.
What are the key properties of N,N-bis(2-methylpropyl)-2-[(4-morpholin-4-ylphenyl)iminomethyl]-4-nitroaniline?
N,N-bis(2-methylpropyl)-2-[(4-morpholin-4-ylphenyl)iminomethyl]-4-nitroaniline has a molecular weight of 438.57 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methylpropyl)-2-[(4-morpholin-4-ylphenyl)iminomethyl]-4-nitroaniline is sourced from PubChem (CID 15996017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).