methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate

C22H29N3O3 — CID 34673655

IUPACmethyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate
SMILESCCN(CC)Cc1ccc(CNC(=O)NCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C22H29N3O3/c1-4-25(5-2)16-19-8-6-17(7-9-19)14-23-22(27)24-15-18-10-12-20(13-11-18)21(26)28-3/h6-13H,4-5,14-16H2,1-3H3,(H2,23,24,27)
InChIKeySGRXSQAECXSCQN-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.31
Rot. Bonds9

About methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate

methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate (PubChem CID 34673655) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate
PubChem CID34673655
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Namemethyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate
SMILESCCN(CC)Cc1ccc(CNC(=O)NCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C22H29N3O3/c1-4-25(5-2)16-19-8-6-17(7-9-19)14-23-22(27)24-15-18-10-12-20(13-11-18)21(26)28-3/h6-13H,4-5,14-16H2,1-3H3,(H2,23,24,27)
InChIKeySGRXSQAECXSCQN-UHFFFAOYSA-N
XLogP3.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65062900
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-methoxybenzamide
CID 8947686
methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate
CID 47039872
1-[4-(diethylaminomethyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 166706407
methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate
CID 108895262
ethyl 4-(diethylaminomethyl)benzoate
CID 786451
methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate
CID 92681479
methyl 4-[[[(E)-but-1-enyl]carbamoylamino]methyl]benzoate
CID 108910824
4-amino-N-[[4-(diethylaminomethyl)phenyl]methyl]benzamide
CID 3069013
methyl 4-[[(3-amino-3-sulfanylidenepropyl)-ethylamino]methyl]benzoate
CID 54992792
methyl 4-[[[(E)-2-methylbut-1-enyl]carbamoylamino]methyl]benzoate
CID 108914499
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(dimethylamino)benzamide
CID 24550915

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate (CID 34673655) is methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate is CCN(CC)Cc1ccc(CNC(=O)NCc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate?
The InChIKey is SGRXSQAECXSCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-4-25(5-2)16-19-8-6-17(7-9-19)14-23-22(27)24-15-18-10-12-20(13-11-18)21(26)28-3/h6-13H,4-5,14-16H2,1-3H3,(H2,23,24,27).
What are the key properties of methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate?
methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate has a molecular weight of 383.49 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate is sourced from PubChem (CID 34673655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).