2-[4-chloro-2-[[2-(dimethylamino)ethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]methyl]phenoxy]acetic acid

C18H25ClN4O3 — CID 135087478

IUPAC2-[4-chloro-2-[[2-(dimethylamino)ethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]methyl]phenoxy]acetic acid
SMILESCc1[nH]cnc1CN(CCN(C)C)Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C18H25ClN4O3/c1-13-16(21-12-20-13)10-23(7-6-22(2)3)9-14-8-15(19)4-5-17(14)26-11-18(24)25/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,20,21)(H,24,25)
InChIKeyHMRVUCNUSWIJBF-UHFFFAOYSA-N
MW380.88 g/mol
LogP2.40
Rot. Bonds10

About 2-[4-chloro-2-[[2-(dimethylamino)ethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[2-(dimethylamino)ethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]methyl]phenoxy]acetic acid (PubChem CID 135087478) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-[4-chloro-2-[[2-(dimethylamino)ethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[2-(dimethylamino)ethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]methyl]phenoxy]acetic acid
PubChem CID135087478
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Name2-[4-chloro-2-[[2-(dimethylamino)ethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]methyl]phenoxy]acetic acid
SMILESCc1[nH]cnc1CN(CCN(C)C)Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C18H25ClN4O3/c1-13-16(21-12-20-13)10-23(7-6-22(2)3)9-14-8-15(19)4-5-17(14)26-11-18(24)25/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,20,21)(H,24,25)
InChIKeyHMRVUCNUSWIJBF-UHFFFAOYSA-N
XLogP2.40
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-chloro-2-[[2-(dimethylamino)ethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

N'-[(5-chloro-2,3-dimethoxyphenyl)methyl]-N,N-dimethyl-N'-[(5-methyl-1H-imidazol-4-yl)methyl]ethane-1,2-diamine
CID 135118869
N'-[(2,6-difluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-N'-[(5-methyl-1H-imidazol-4-yl)methyl]ethane-1,2-diamine
CID 135102174
2-[4-chloro-2-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]acetic acid
CID 77096724
2-[4-chloro-2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]acetic acid
CID 77080664
3-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-N-[(5-methyl-1H-imidazol-4-yl)methyl]propanamide
CID 135087620
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid
CID 102535929
2-[4-chloro-2-[(4-chloro-2-hydroxyphenyl)methyl]phenoxy]acetic acid
CID 69118840
2-[2-(5-methyl-1H-imidazol-4-yl)ethoxy]acetic acid
CID 19766364
2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride
CID 70523873
2-[(2-bromo-4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107426116
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[2-(dimethylamino)ethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[2-(dimethylamino)ethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]methyl]phenoxy]acetic acid (CID 135087478) is 2-[4-chloro-2-[[2-(dimethylamino)ethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[2-(dimethylamino)ethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[2-(dimethylamino)ethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]methyl]phenoxy]acetic acid is Cc1[nH]cnc1CN(CCN(C)C)Cc1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[[2-(dimethylamino)ethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is HMRVUCNUSWIJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3/c1-13-16(21-12-20-13)10-23(7-6-22(2)3)9-14-8-15(19)4-5-17(14)26-11-18(24)25/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,20,21)(H,24,25).
What are the key properties of 2-[4-chloro-2-[[2-(dimethylamino)ethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[2-(dimethylamino)ethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 380.88 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[2-(dimethylamino)ethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 135087478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).