propan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate

C26H32N4O6 — CID 55440000

IUPACpropan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate
SMILESCC(=O)N1CCN(c2ccc(C(=O)NC(CC(=O)OC(C)C)c3ccc(C)cc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H32N4O6/c1-17(2)36-25(32)16-22(20-7-5-18(3)6-8-20)27-26(33)21-9-10-23(24(15-21)30(34)35)29-13-11-28(12-14-29)19(4)31/h5-10,15,17,22H,11-14,16H2,1-4H3,(H,27,33)
InChIKeyNLCAWAPKIWANHH-UHFFFAOYSA-N
MW496.56 g/mol
LogP3.38
Rot. Bonds8

About propan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate

propan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate (PubChem CID 55440000) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is propan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate
PubChem CID55440000
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Namepropan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate
SMILESCC(=O)N1CCN(c2ccc(C(=O)NC(CC(=O)OC(C)C)c3ccc(C)cc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H32N4O6/c1-17(2)36-25(32)16-22(20-7-5-18(3)6-8-20)27-26(33)21-9-10-23(24(15-21)30(34)35)29-13-11-28(12-14-29)19(4)31/h5-10,15,17,22H,11-14,16H2,1-4H3,(H,27,33)
InChIKeyNLCAWAPKIWANHH-UHFFFAOYSA-N
XLogP3.38
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878525
4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide
CID 25359285
4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
N-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 46563677
4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide
CID 55579513
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 119606137
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(2-propan-2-yloxyphenyl)methyl]benzamide
CID 55907456
4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride
CID 119495701

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate (CID 55440000) is propan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate is CC(=O)N1CCN(c2ccc(C(=O)NC(CC(=O)OC(C)C)c3ccc(C)cc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of propan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate?
The InChIKey is NLCAWAPKIWANHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-17(2)36-25(32)16-22(20-7-5-18(3)6-8-20)27-26(33)21-9-10-23(24(15-21)30(34)35)29-13-11-28(12-14-29)19(4)31/h5-10,15,17,22H,11-14,16H2,1-4H3,(H,27,33).
What are the key properties of propan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate?
propan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate has a molecular weight of 496.56 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 55440000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).