N,N'-bis[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl]butanediamide

C38H40N6O4 — CID 70122165

IUPACN,N'-bis[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl]butanediamide
SMILESCC(C)C(O)(c1ccc2cc(NC(=O)CCC(=O)Nc3ccc4cc(C(O)(c5cnc[nH]5)C(C)C)ccc4c3)ccc2c1)c1cnc[nH]1
InChIInChI=1S/C38H40N6O4/c1-23(2)37(47,33-19-39-21-41-33)29-9-5-27-17-31(11-7-25(27)15-29)43-35(45)13-14-36(46)44-32-12-8-26-16-30(10-6-28(26)18-32)38(48,24(3)4)34-20-40-22-42-34/h5-12,15-24,47-48H,13-14H2,1-4H3,(H,39,41)(H,40,42)(H,43,45)(H,44,46)
InChIKeyLJPMQFNCBPELFD-UHFFFAOYSA-N
MW644.78 g/mol
LogP6.58
Rot. Bonds11

About N,N'-bis[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl]butanediamide

N,N'-bis[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl]butanediamide (PubChem CID 70122165) has the molecular formula C38H40N6O4 and a molecular weight of 644.78 g/mol. Its IUPAC name is N,N'-bis[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl]butanediamide.

Molecular Properties

Compound NameN,N'-bis[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl]butanediamide
PubChem CID70122165
Molecular FormulaC38H40N6O4
Molecular Weight644.78 g/mol
Exact Mass644.31
IUPAC NameN,N'-bis[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl]butanediamide
SMILESCC(C)C(O)(c1ccc2cc(NC(=O)CCC(=O)Nc3ccc4cc(C(O)(c5cnc[nH]5)C(C)C)ccc4c3)ccc2c1)c1cnc[nH]1
InChIInChI=1S/C38H40N6O4/c1-23(2)37(47,33-19-39-21-41-33)29-9-5-27-17-31(11-7-25(27)15-29)43-35(45)13-14-36(46)44-32-12-8-26-16-30(10-6-28(26)18-32)38(48,24(3)4)34-20-40-22-42-34/h5-12,15-24,47-48H,13-14H2,1-4H3,(H,39,41)(H,40,42)(H,43,45)(H,44,46)
InChIKeyLJPMQFNCBPELFD-UHFFFAOYSA-N
XLogP6.58
TPSA156.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 56.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 22737877
6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]-3-methoxynaphthalen-2-ol
CID 22018386
1H-imidazol-5-yl-(6-methoxynaphthalen-2-yl)methanone;1-(1H-imidazol-5-yl)-1-(6-methoxynaphthalen-2-yl)-2-methylpropan-1-ol
CID 158043294
1-(1H-imidazol-5-yl)-1-[6-methoxy-5-(2-methoxyethyl)naphthalen-2-yl]-2-methylpropan-1-ol
CID 70197982
N-(4-tert-butylphenyl)-3-(1H-imidazol-5-yl)propanamide
CID 110697927
1-(6-ethoxynaphthalen-2-yl)-1-(1H-imidazol-5-yl)-2-methylpropan-1-ol;1-(6-ethoxynaphthalen-2-yl)-2-methyl-1-(1-tritylimidazol-4-yl)propan-1-ol
CID 157221033
N-isoquinolin-6-ylbutanamide
CID 118007953
N-[2-(dimethylamino)quinolin-6-yl]-3-(1H-imidazol-5-yl)propanamide
CID 126785822
N-[6-(trifluoromethyl)naphthalen-2-yl]propanamide
CID 54419998
3-amino-N-isoquinolin-6-ylpropanamide;ethane
CID 153349000
[(2S)-3-(1H-imidazol-5-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]azanium
CID 7015308
N-isoquinolin-6-ylpropanamide;dihydrochloride
CID 66599624

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl]butanediamide?
The IUPAC name of N,N'-bis[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl]butanediamide (CID 70122165) is N,N'-bis[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl]butanediamide.
What is the SMILES notation for N,N'-bis[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl]butanediamide?
The canonical SMILES for N,N'-bis[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl]butanediamide is CC(C)C(O)(c1ccc2cc(NC(=O)CCC(=O)Nc3ccc4cc(C(O)(c5cnc[nH]5)C(C)C)ccc4c3)ccc2c1)c1cnc[nH]1.
What is the InChIKey of N,N'-bis[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl]butanediamide?
The InChIKey is LJPMQFNCBPELFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O4/c1-23(2)37(47,33-19-39-21-41-33)29-9-5-27-17-31(11-7-25(27)15-29)43-35(45)13-14-36(46)44-32-12-8-26-16-30(10-6-28(26)18-32)38(48,24(3)4)34-20-40-22-42-34/h5-12,15-24,47-48H,13-14H2,1-4H3,(H,39,41)(H,40,42)(H,43,45)(H,44,46).
What are the key properties of N,N'-bis[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl]butanediamide?
N,N'-bis[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl]butanediamide has a molecular weight of 644.78 g/mol, XLogP of 6.58, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[6-[1-hydroxy-1-(1H-imidazol-5-yl)-2-methylpropyl]naphthalen-2-yl]butanediamide is sourced from PubChem (CID 70122165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).