N-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide

C20H25N5O4 — CID 9309128

IUPACN-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
SMILESCC(C)NC(=O)NCc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H25N5O4/c1-14(2)24-20(27)23-13-15-3-5-16(6-4-15)19(26)22-12-11-21-17-7-9-18(10-8-17)25(28)29/h3-10,14,21H,11-13H2,1-2H3,(H,22,26)(H2,23,24,27)
InChIKeyQHACMHPTLNNXHW-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.64
Rot. Bonds9

About N-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide

N-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide (PubChem CID 9309128) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
PubChem CID9309128
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC NameN-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
SMILESCC(C)NC(=O)NCc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H25N5O4/c1-14(2)24-20(27)23-13-15-3-5-16(6-4-15)19(26)22-12-11-21-17-7-9-18(10-8-17)25(28)29/h3-10,14,21H,11-13H2,1-2H3,(H,22,26)(H2,23,24,27)
InChIKeyQHACMHPTLNNXHW-UHFFFAOYSA-N
XLogP2.64
TPSA125.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 46415597
1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea
CID 38233006
4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308633
4-acetamido-N-[(4-nitrophenyl)methyl]benzamide
CID 60535872
N-ethyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9207204
3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308454
4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299693
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide
CID 26445857
N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 47116390
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
The IUPAC name of N-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide (CID 9309128) is N-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide.
What is the SMILES notation for N-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
The canonical SMILES for N-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide is CC(C)NC(=O)NCc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
The InChIKey is QHACMHPTLNNXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-14(2)24-20(27)23-13-15-3-5-16(6-4-15)19(26)22-12-11-21-17-7-9-18(10-8-17)25(28)29/h3-10,14,21H,11-13H2,1-2H3,(H,22,26)(H2,23,24,27).
What are the key properties of N-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide?
N-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide has a molecular weight of 399.45 g/mol, XLogP of 2.64, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitroanilino)ethyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide is sourced from PubChem (CID 9309128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).