methyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate

C32H33N4O6+ — CID 72944376

IUPACmethyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate
SMILESCOC(=O)CNC(=O)OC[n+]1cccc(CNC(=O)Nc2ccc(OCCc3ccccc3-c3ccccc3)cc2)c1
InChIInChI=1S/C32H32N4O6/c1-40-30(37)21-34-32(39)42-23-36-18-7-8-24(22-36)20-33-31(38)35-27-13-15-28(16-14-27)41-19-17-26-11-5-6-12-29(26)25-9-3-2-4-10-25/h2-16,18,22H,17,19-21,23H2,1H3,(H2-,33,34,35,38,39)/p+1
InChIKeyHISNKOVCNPTLKM-UHFFFAOYSA-O
MW569.64 g/mol
LogP4.44
Rot. Bonds12

About methyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate

methyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate (PubChem CID 72944376) has the molecular formula C32H33N4O6+ and a molecular weight of 569.64 g/mol. Its IUPAC name is methyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate
PubChem CID72944376
Molecular FormulaC32H33N4O6+
Molecular Weight569.64 g/mol
Exact Mass569.24
IUPAC Namemethyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate
SMILESCOC(=O)CNC(=O)OC[n+]1cccc(CNC(=O)Nc2ccc(OCCc3ccccc3-c3ccccc3)cc2)c1
InChIInChI=1S/C32H32N4O6/c1-40-30(37)21-34-32(39)42-23-36-18-7-8-24(22-36)20-33-31(38)35-27-13-15-28(16-14-27)41-19-17-26-11-5-6-12-29(26)25-9-3-2-4-10-25/h2-16,18,22H,17,19-21,23H2,1H3,(H2-,33,34,35,38,39)/p+1
InChIKeyHISNKOVCNPTLKM-UHFFFAOYSA-O
XLogP4.44
TPSA118.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate with MolForge

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Related Compounds

methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate
CID 72944040
1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea
CID 123207671
1-[[4-[2-(2-phenylphenyl)ethoxy]phenyl]methyl]-3-pyridin-4-ylurea
CID 152746535
1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 123644948
1-[4-[2-[2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 123330803
1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
CID 72943460
[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate
CID 123774966
1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea
CID 160890022
N'-[[1-[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl]pyridin-1-ium-3-yl]methyl]-N-[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamimidate
CID 72944264
2-[4-(2-methoxyethoxy)anilino]-N-[4-(2-phenylethoxy)phenyl]acetamide
CID 54822166
1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824686
1-benzyl-3-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]urea
CID 94813696

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate?
The IUPAC name of methyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate (CID 72944376) is methyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate.
What is the SMILES notation for methyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate?
The canonical SMILES for methyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate is COC(=O)CNC(=O)OC[n+]1cccc(CNC(=O)Nc2ccc(OCCc3ccccc3-c3ccccc3)cc2)c1.
What is the InChIKey of methyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate?
The InChIKey is HISNKOVCNPTLKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H32N4O6/c1-40-30(37)21-34-32(39)42-23-36-18-7-8-24(22-36)20-33-31(38)35-27-13-15-28(16-14-27)41-19-17-26-11-5-6-12-29(26)25-9-3-2-4-10-25/h2-16,18,22H,17,19-21,23H2,1H3,(H2-,33,34,35,38,39)/p+1.
What are the key properties of methyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate?
methyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate has a molecular weight of 569.64 g/mol, XLogP of 4.44, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate is sourced from PubChem (CID 72944376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).