N-[(3S,4R)-1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide

C21H30N4O2 — CID 70734246

IUPACN-[(3S,4R)-1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(Cc2ccc(OCCn3ccnc3)cc2)C[C@H]1C(C)C
InChIInChI=1S/C21H30N4O2/c1-16(2)20-13-25(14-21(20)23-17(3)26)12-18-4-6-19(7-5-18)27-11-10-24-9-8-22-15-24/h4-9,15-16,20-21H,10-14H2,1-3H3,(H,23,26)/t20-,21+/m0/s1
InChIKeyDUACOSBZSVSZBA-LEWJYISDSA-N
MW370.50 g/mol
LogP2.55
Rot. Bonds8

About N-[(3S,4R)-1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide

N-[(3S,4R)-1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide (PubChem CID 70734246) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[(3S,4R)-1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
PubChem CID70734246
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC NameN-[(3S,4R)-1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(Cc2ccc(OCCn3ccnc3)cc2)C[C@H]1C(C)C
InChIInChI=1S/C21H30N4O2/c1-16(2)20-13-25(14-21(20)23-17(3)26)12-18-4-6-19(7-5-18)27-11-10-24-9-8-22-15-24/h4-9,15-16,20-21H,10-14H2,1-3H3,(H,23,26)/t20-,21+/m0/s1
InChIKeyDUACOSBZSVSZBA-LEWJYISDSA-N
XLogP2.55
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenoxy]ethyl]imidazole
CID 99926038
dimethyl (Z)-2-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3-propan-2-ylbut-2-enedioate
CID 66648818
(1S,5S)-3-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 74237391
1-[2-(4-ethylphenoxy)ethyl]imidazole
CID 867238
1-[4-(2-imidazol-1-ylethoxy)phenyl]-N-methylmethanamine
CID 60880613
N-[(3S,4R)-1-[(1-ethylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70782992
1-[3-[4-(azetidin-1-ylmethyl)phenoxy]propyl]imidazole
CID 77085814
1-[4-(3-imidazol-1-ylpropoxy)phenyl]propan-2-one
CID 115495270
ethane;1-[2-(4-ethylphenoxy)ethyl]imidazole;propane
CID 164877712
4-[1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]piperidin-3-yl]pyrimidine
CID 77079143
1-[2-(4-methoxyphenoxy)ethyl]imidazole
CID 868397
1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-(1H-pyrazol-5-yl)piperidine
CID 77086562

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide (CID 70734246) is N-[(3S,4R)-1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CN(Cc2ccc(OCCn3ccnc3)cc2)C[C@H]1C(C)C.
What is the InChIKey of N-[(3S,4R)-1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide?
The InChIKey is DUACOSBZSVSZBA-LEWJYISDSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-16(2)20-13-25(14-21(20)23-17(3)26)12-18-4-6-19(7-5-18)27-11-10-24-9-8-22-15-24/h4-9,15-16,20-21H,10-14H2,1-3H3,(H,23,26)/t20-,21+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide?
N-[(3S,4R)-1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide has a molecular weight of 370.50 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70734246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).