[4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone

C24H20N4O3 — CID 24541699

IUPAC[4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone
SMILESCn1ccnc1C(Nc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C24H20N4O3/c1-27-15-14-25-24(27)22(17-8-4-2-5-9-17)26-20-13-12-19(16-21(20)28(30)31)23(29)18-10-6-3-7-11-18/h2-16,22,26H,1H3
InChIKeyJATSRNZBGNOPBO-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.76
Rot. Bonds7

About [4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone

[4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone (PubChem CID 24541699) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is [4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone
PubChem CID24541699
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name[4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone
SMILESCn1ccnc1C(Nc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C24H20N4O3/c1-27-15-14-25-24(27)22(17-8-4-2-5-9-17)26-20-13-12-19(16-21(20)28(30)31)23(29)18-10-6-3-7-11-18/h2-16,22,26H,1H3
InChIKeyJATSRNZBGNOPBO-UHFFFAOYSA-N
XLogP4.76
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
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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Related Compounds

[4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 134032227
[3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone
CID 18229956
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 25358543
4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 25372695
4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 24676461
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 39974772
4-(4-chloro-2-nitrophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 31357334
4-[[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 25390637
N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541758
N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541736
N-[(1-methylimidazol-2-yl)-phenylmethyl]aniline
CID 12062920
[4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133417899

Frequently Asked Questions

What is the IUPAC name of [4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone (CID 24541699) is [4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone is Cn1ccnc1C(Nc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone?
The InChIKey is JATSRNZBGNOPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-27-15-14-25-24(27)22(17-8-4-2-5-9-17)26-20-13-12-19(16-21(20)28(30)31)23(29)18-10-6-3-7-11-18/h2-16,22,26H,1H3.
What are the key properties of [4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone?
[4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone has a molecular weight of 412.45 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 24541699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).