tert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate

C25H42N4O5 — CID 68789966

IUPACtert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc([N+](=O)[O-])c(NCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H42N4O5/c1-18(2)11-15-28(16-12-19(3)4)23(30)20-9-10-22(29(32)33)21(17-20)26-13-8-14-27-24(31)34-25(5,6)7/h9-10,17-19,26H,8,11-16H2,1-7H3,(H,27,31)
InChIKeyAOPLKQBHKMHMAK-UHFFFAOYSA-N
MW478.63 g/mol
LogP5.46
Rot. Bonds13

About tert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate

tert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate (PubChem CID 68789966) has the molecular formula C25H42N4O5 and a molecular weight of 478.63 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate
PubChem CID68789966
Molecular FormulaC25H42N4O5
Molecular Weight478.63 g/mol
Exact Mass478.32
IUPAC Nametert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc([N+](=O)[O-])c(NCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H42N4O5/c1-18(2)11-15-28(16-12-19(3)4)23(30)20-9-10-22(29(32)33)21(17-20)26-13-8-14-27-24(31)34-25(5,6)7/h9-10,17-19,26H,8,11-16H2,1-7H3,(H,27,31)
InChIKeyAOPLKQBHKMHMAK-UHFFFAOYSA-N
XLogP5.46
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N,N-dimethyl-3-(4-methylpentylamino)-4-nitrobenzamide
CID 82990644
4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide
CID 60520289
3-(5-methylhexylamino)-4-nitrobenzamide
CID 82995129
propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate
CID 170945592
tert-butyl N-[3-[[6-[bis(2-methylpropyl)amino]-3-nitro-2-pyridinyl]amino]propyl]carbamate
CID 68799850
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate
CID 147159057
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
3-(3-ethoxypropylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82990387
N,N-dimethyl-3-(3-methylsulfanylpropylamino)-4-nitrobenzamide
CID 82988556
3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
CID 106128772

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate (CID 68789966) is tert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate is CC(C)CCN(CCC(C)C)C(=O)c1ccc([N+](=O)[O-])c(NCCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate?
The InChIKey is AOPLKQBHKMHMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O5/c1-18(2)11-15-28(16-12-19(3)4)23(30)20-9-10-22(29(32)33)21(17-20)26-13-8-14-27-24(31)34-25(5,6)7/h9-10,17-19,26H,8,11-16H2,1-7H3,(H,27,31).
What are the key properties of tert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate?
tert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate has a molecular weight of 478.63 g/mol, XLogP of 5.46, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-[bis(3-methylbutyl)carbamoyl]-2-nitroanilino]propyl]carbamate is sourced from PubChem (CID 68789966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).