ethane;1-methylpiperidine;(4-nitrophenyl) N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate

C26H39N3O5 — CID 145149268

IUPACethane;1-methylpiperidine;(4-nitrophenyl) N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate
SMILESCC.CC(C)COc1ccc(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.CN1CCCCC1
InChIInChI=1S/C18H20N2O5.C6H13N.C2H6/c1-13(2)12-24-16-7-3-14(4-8-16)11-19-18(21)25-17-9-5-15(6-10-17)20(22)23;1-7-5-3-2-4-6-7;1-2/h3-10,13H,11-12H2,1-2H3,(H,19,21);2-6H2,1H3;1-2H3
InChIKeyANPJYUNDQYKKGL-UHFFFAOYSA-N
MW473.61 g/mol
LogP6.05
Rot. Bonds7

About ethane;1-methylpiperidine;(4-nitrophenyl) N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate

ethane;1-methylpiperidine;(4-nitrophenyl) N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate (PubChem CID 145149268) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is ethane;1-methylpiperidine;(4-nitrophenyl) N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nameethane;1-methylpiperidine;(4-nitrophenyl) N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate
PubChem CID145149268
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Nameethane;1-methylpiperidine;(4-nitrophenyl) N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate
SMILESCC.CC(C)COc1ccc(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.CN1CCCCC1
InChIInChI=1S/C18H20N2O5.C6H13N.C2H6/c1-13(2)12-24-16-7-3-14(4-8-16)11-19-18(21)25-17-9-5-15(6-10-17)20(22)23;1-7-5-3-2-4-6-7;1-2/h3-10,13H,11-12H2,1-2H3,(H,19,21);2-6H2,1H3;1-2H3
InChIKeyANPJYUNDQYKKGL-UHFFFAOYSA-N
XLogP6.05
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.05
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-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
(4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate
CID 139535288
1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane
CID 143580549
[4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid
CID 174223547
(4-nitrophenyl) N-[(3-methoxyphenyl)methyl]carbamate
CID 118367352
(4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate
CID 169150607
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 8954579
2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 60875208
4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308633
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523

Frequently Asked Questions

What is the IUPAC name of ethane;1-methylpiperidine;(4-nitrophenyl) N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate?
The IUPAC name of ethane;1-methylpiperidine;(4-nitrophenyl) N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate (CID 145149268) is ethane;1-methylpiperidine;(4-nitrophenyl) N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate.
What is the SMILES notation for ethane;1-methylpiperidine;(4-nitrophenyl) N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate?
The canonical SMILES for ethane;1-methylpiperidine;(4-nitrophenyl) N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate is CC.CC(C)COc1ccc(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.CN1CCCCC1.
What is the InChIKey of ethane;1-methylpiperidine;(4-nitrophenyl) N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate?
The InChIKey is ANPJYUNDQYKKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5.C6H13N.C2H6/c1-13(2)12-24-16-7-3-14(4-8-16)11-19-18(21)25-17-9-5-15(6-10-17)20(22)23;1-7-5-3-2-4-6-7;1-2/h3-10,13H,11-12H2,1-2H3,(H,19,21);2-6H2,1H3;1-2H3.
What are the key properties of ethane;1-methylpiperidine;(4-nitrophenyl) N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate?
ethane;1-methylpiperidine;(4-nitrophenyl) N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate has a molecular weight of 473.61 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylpiperidine;(4-nitrophenyl) N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 145149268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).