4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide

C28H31N5O2 — CID 118728945

IUPAC4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
SMILESCOc1cc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H31N5O2/c1-20-18-33(19-29-20)26-12-11-23(17-27(26)35-3)31-13-15-32(16-14-31)28(34)30-21(2)24-10-6-8-22-7-4-5-9-25(22)24/h4-12,17-19,21H,13-16H2,1-3H3,(H,30,34)/t21-/m0/s1
InChIKeyBQJWUCWCAVWEPB-NRFANRHFSA-N
MW469.59 g/mol
LogP4.94
Rot. Bonds5

About 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide

4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide (PubChem CID 118728945) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
PubChem CID118728945
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
SMILESCOc1cc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H31N5O2/c1-20-18-33(19-29-20)26-12-11-23(17-27(26)35-3)31-13-15-32(16-14-31)28(34)30-21(2)24-10-6-8-22-7-4-5-9-25(22)24/h4-12,17-19,21H,13-16H2,1-3H3,(H,30,34)/t21-/m0/s1
InChIKeyBQJWUCWCAVWEPB-NRFANRHFSA-N
XLogP4.94
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-fluoro-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
CID 70802443
4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
CID 70802467
N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-phenylpiperazine-1-carboxamide
CID 51291225
ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 68913400
3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849
N-[1-(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)ethyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 18663123
4-(4-methoxyphenyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988796
5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide
CID 69477811
4-[3-ethoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-N-(1-phenylpropyl)piperazine-1-carboxamide
CID 70803012
N-[1-(2-bromophenyl)ethyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide
CID 112806249
N-[1-(2,4-difluorophenyl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 55472250
benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate
CID 66618835

Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide (CID 118728945) is 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide is COc1cc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)ccc1-n1cnc(C)c1.
What is the InChIKey of 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
The InChIKey is BQJWUCWCAVWEPB-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-20-18-33(19-29-20)26-12-11-23(17-27(26)35-3)31-13-15-32(16-14-31)28(34)30-21(2)24-10-6-8-22-7-4-5-9-25(22)24/h4-12,17-19,21H,13-16H2,1-3H3,(H,30,34)/t21-/m0/s1.
What are the key properties of 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 118728945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).