4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide

C23H30N4O3 — CID 55830422

IUPAC4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide
SMILESCc1ccccc1CN1CCC(Nc2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H30N4O3/c1-16(2)24-23(28)18-8-9-21(22(14-18)27(29)30)25-20-10-12-26(13-11-20)15-19-7-5-4-6-17(19)3/h4-9,14,16,20,25H,10-13,15H2,1-3H3,(H,24,28)
InChIKeyRQSIBVOUZJENTF-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.12
Rot. Bonds7

About 4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide

4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 55830422) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide
PubChem CID55830422
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide
SMILESCc1ccccc1CN1CCC(Nc2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H30N4O3/c1-16(2)24-23(28)18-8-9-21(22(14-18)27(29)30)25-20-10-12-26(13-11-20)15-19-7-5-4-6-17(19)3/h4-9,14,16,20,25H,10-13,15H2,1-3H3,(H,24,28)
InChIKeyRQSIBVOUZJENTF-UHFFFAOYSA-N
XLogP4.12
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate
CID 46675118
4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133336279
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-nitrobenzamide
CID 55753843
N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 24513186
4-(cyclopropylamino)-N-methyl-N-[(2-methylphenyl)methyl]-3-nitrobenzamide
CID 9368521
N-cyclopropyl-4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-nitrobenzamide
CID 34000828
4-(2,3-dihydro-1H-inden-1-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 51301434
3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219095
(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
CID 119368655
4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide
CID 36785850
4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide
CID 42988195
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide (CID 55830422) is 4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide is Cc1ccccc1CN1CCC(Nc2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is RQSIBVOUZJENTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-16(2)24-23(28)18-8-9-21(22(14-18)27(29)30)25-20-10-12-26(13-11-20)15-19-7-5-4-6-17(19)3/h4-9,14,16,20,25H,10-13,15H2,1-3H3,(H,24,28).
What are the key properties of 4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide?
4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 410.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 55830422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).