ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate

C23H29N3O3 — CID 92717407

IUPACethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC[C@@H]2CCN(Cc3ccc(C)cc3)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-3-29-22(27)20-8-10-21(11-9-20)25-23(28)24-14-19-12-13-26(16-19)15-18-6-4-17(2)5-7-18/h4-11,19H,3,12-16H2,1-2H3,(H2,24,25,28)/t19-/m0/s1
InChIKeyXKSMUWRCPVVSHH-IBGZPJMESA-N
MW395.50 g/mol
LogP3.82
Rot. Bonds7

About ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate

ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate (PubChem CID 92717407) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate
PubChem CID92717407
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Nameethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC[C@@H]2CCN(Cc3ccc(C)cc3)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-3-29-22(27)20-8-10-21(11-9-20)25-23(28)24-14-19-12-13-26(16-19)15-18-6-4-17(2)5-7-18/h4-11,19H,3,12-16H2,1-2H3,(H2,24,25,28)/t19-/m0/s1
InChIKeyXKSMUWRCPVVSHH-IBGZPJMESA-N
XLogP3.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
CID 23609169
ethyl 4-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoate
CID 92678317
methyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate
CID 118789012
1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
CID 22430384
1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea
CID 99839974
1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,5-dimethylphenyl)urea
CID 22430442
ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3R)-1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 25034180
1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
CID 47455465
1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 22430447
ethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate
CID 5305807
1-[(1-benzylpiperidin-3-yl)methyl]-3-phenylurea
CID 47081886
1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea
CID 95205026

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate (CID 92717407) is ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NC[C@@H]2CCN(Cc3ccc(C)cc3)C2)cc1.
What is the InChIKey of ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate?
The InChIKey is XKSMUWRCPVVSHH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N3O3/c1-3-29-22(27)20-8-10-21(11-9-20)25-23(28)24-14-19-12-13-26(16-19)15-18-6-4-17(2)5-7-18/h4-11,19H,3,12-16H2,1-2H3,(H2,24,25,28)/t19-/m0/s1.
What are the key properties of ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate?
ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate has a molecular weight of 395.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 92717407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).