tert-butyl 4-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitrophenyl]piperazine-1-carboxylate

C25H32ClN5O5 — CID 66691742

IUPACtert-butyl 4-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitrophenyl]piperazine-1-carboxylate
SMILESCN(C)Cc1ccc(C(=O)Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C25H32ClN5O5/c1-25(2,3)36-24(33)30-12-10-29(11-13-30)21-15-20(22(31(34)35)14-19(21)26)27-23(32)18-8-6-17(7-9-18)16-28(4)5/h6-9,14-15H,10-13,16H2,1-5H3,(H,27,32)
InChIKeyIDWFGMTWVUCMEW-UHFFFAOYSA-N
MW518.01 g/mol
LogP4.62
Rot. Bonds6

About tert-butyl 4-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitrophenyl]piperazine-1-carboxylate

tert-butyl 4-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitrophenyl]piperazine-1-carboxylate (PubChem CID 66691742) has the molecular formula C25H32ClN5O5 and a molecular weight of 518.01 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitrophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitrophenyl]piperazine-1-carboxylate
PubChem CID66691742
Molecular FormulaC25H32ClN5O5
Molecular Weight518.01 g/mol
Exact Mass517.21
IUPAC Nametert-butyl 4-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitrophenyl]piperazine-1-carboxylate
SMILESCN(C)Cc1ccc(C(=O)Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C25H32ClN5O5/c1-25(2,3)36-24(33)30-12-10-29(11-13-30)21-15-20(22(31(34)35)14-19(21)26)27-23(32)18-8-6-17(7-9-18)16-28(4)5/h6-9,14-15H,10-13,16H2,1-5H3,(H,27,32)
InChIKeyIDWFGMTWVUCMEW-UHFFFAOYSA-N
XLogP4.62
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 54.62
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

tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
CID 166571535
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide
CID 50881487
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 57474951
tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 161281509
N-[4-chloro-5-[4-[3-(2-ethoxycyclohexa-2,4-dien-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrophenyl]-4-(dimethylamino)benzamide
CID 66695763
tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate
CID 154638087
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate
CID 70003417
N-[2-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitroanilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 163649500

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitrophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitrophenyl]piperazine-1-carboxylate (CID 66691742) is tert-butyl 4-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitrophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitrophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitrophenyl]piperazine-1-carboxylate is CN(C)Cc1ccc(C(=O)Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 4-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitrophenyl]piperazine-1-carboxylate?
The InChIKey is IDWFGMTWVUCMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O5/c1-25(2,3)36-24(33)30-12-10-29(11-13-30)21-15-20(22(31(34)35)14-19(21)26)27-23(32)18-8-6-17(7-9-18)16-28(4)5/h6-9,14-15H,10-13,16H2,1-5H3,(H,27,32).
What are the key properties of tert-butyl 4-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitrophenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitrophenyl]piperazine-1-carboxylate has a molecular weight of 518.01 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-5-[[4-[(dimethylamino)methyl]benzoyl]amino]-4-nitrophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 66691742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).