N-[2-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1H-imidazol-2-yl]-2-methylpropyl]-1-(2-methoxyethyl)piperidine-4-carboxamide

C31H46N6O3 — CID 142129347

IUPACN-[2-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1H-imidazol-2-yl]-2-methylpropyl]-1-(2-methoxyethyl)piperidine-4-carboxamide
SMILESCC/C=N/C=C\Cc1[nH]c(C(C)(C)CNC(=O)C2CCN(CCOC)CC2)nc1-c1ccc2c(c1)CCC2NO
InChIInChI=1S/C31H46N6O3/c1-5-14-32-15-6-7-27-28(24-8-10-25-23(20-24)9-11-26(25)36-39)35-30(34-27)31(2,3)21-33-29(38)22-12-16-37(17-13-22)18-19-40-4/h6,8,10,14-15,20,22,26,36,39H,5,7,9,11-13,16-19,21H2,1-4H3,(H,33,38)(H,34,35)/b15-6-,32-14+
InChIKeyRJXZFLRJPWCSBB-GEPPAVNTSA-N
MW550.75 g/mol
LogP4.33
Rot. Bonds13

About N-[2-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1H-imidazol-2-yl]-2-methylpropyl]-1-(2-methoxyethyl)piperidine-4-carboxamide

N-[2-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1H-imidazol-2-yl]-2-methylpropyl]-1-(2-methoxyethyl)piperidine-4-carboxamide (PubChem CID 142129347) has the molecular formula C31H46N6O3 and a molecular weight of 550.75 g/mol. Its IUPAC name is N-[2-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1H-imidazol-2-yl]-2-methylpropyl]-1-(2-methoxyethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1H-imidazol-2-yl]-2-methylpropyl]-1-(2-methoxyethyl)piperidine-4-carboxamide
PubChem CID142129347
Molecular FormulaC31H46N6O3
Molecular Weight550.75 g/mol
Exact Mass550.36
IUPAC NameN-[2-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1H-imidazol-2-yl]-2-methylpropyl]-1-(2-methoxyethyl)piperidine-4-carboxamide
SMILESCC/C=N/C=C\Cc1[nH]c(C(C)(C)CNC(=O)C2CCN(CCOC)CC2)nc1-c1ccc2c(c1)CCC2NO
InChIInChI=1S/C31H46N6O3/c1-5-14-32-15-6-7-27-28(24-8-10-25-23(20-24)9-11-26(25)36-39)35-30(34-27)31(2,3)21-33-29(38)22-12-16-37(17-13-22)18-19-40-4/h6,8,10,14-15,20,22,26,36,39H,5,7,9,11-13,16-19,21H2,1-4H3,(H,33,38)(H,34,35)/b15-6-,32-14+
InChIKeyRJXZFLRJPWCSBB-GEPPAVNTSA-N
XLogP4.33
TPSA114.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.75
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1H-imidazol-2-yl]-2-methylpropyl]-1-(2-methoxyethyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1H-imidazol-2-yl]-2-methylpropyl]-1-(2-methoxyethyl)piperidine-4-carboxamide (CID 142129347) is N-[2-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1H-imidazol-2-yl]-2-methylpropyl]-1-(2-methoxyethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1H-imidazol-2-yl]-2-methylpropyl]-1-(2-methoxyethyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1H-imidazol-2-yl]-2-methylpropyl]-1-(2-methoxyethyl)piperidine-4-carboxamide is CC/C=N/C=C\Cc1[nH]c(C(C)(C)CNC(=O)C2CCN(CCOC)CC2)nc1-c1ccc2c(c1)CCC2NO.
What is the InChIKey of N-[2-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1H-imidazol-2-yl]-2-methylpropyl]-1-(2-methoxyethyl)piperidine-4-carboxamide?
The InChIKey is RJXZFLRJPWCSBB-GEPPAVNTSA-N. The full InChI is InChI=1S/C31H46N6O3/c1-5-14-32-15-6-7-27-28(24-8-10-25-23(20-24)9-11-26(25)36-39)35-30(34-27)31(2,3)21-33-29(38)22-12-16-37(17-13-22)18-19-40-4/h6,8,10,14-15,20,22,26,36,39H,5,7,9,11-13,16-19,21H2,1-4H3,(H,33,38)(H,34,35)/b15-6-,32-14+.
What are the key properties of N-[2-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1H-imidazol-2-yl]-2-methylpropyl]-1-(2-methoxyethyl)piperidine-4-carboxamide?
N-[2-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1H-imidazol-2-yl]-2-methylpropyl]-1-(2-methoxyethyl)piperidine-4-carboxamide has a molecular weight of 550.75 g/mol, XLogP of 4.33, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[1-(hydroxyamino)-2,3-dihydro-1H-inden-5-yl]-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1H-imidazol-2-yl]-2-methylpropyl]-1-(2-methoxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 142129347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).