methyl (3S)-3-[[2-(4-ethylpiperazin-1-yl)phenyl]methylamino]pyrrolidine-1-carboxylate

C19H30N4O2 — CID 97055585

IUPACmethyl (3S)-3-[[2-(4-ethylpiperazin-1-yl)phenyl]methylamino]pyrrolidine-1-carboxylate
SMILESCCN1CCN(c2ccccc2CN[C@H]2CCN(C(=O)OC)C2)CC1
InChIInChI=1S/C19H30N4O2/c1-3-21-10-12-22(13-11-21)18-7-5-4-6-16(18)14-20-17-8-9-23(15-17)19(24)25-2/h4-7,17,20H,3,8-15H2,1-2H3/t17-/m0/s1
InChIKeyJXYCRSDKLRVIQT-KRWDZBQOSA-N
MW346.47 g/mol
LogP1.76
Rot. Bonds5

About methyl (3S)-3-[[2-(4-ethylpiperazin-1-yl)phenyl]methylamino]pyrrolidine-1-carboxylate

methyl (3S)-3-[[2-(4-ethylpiperazin-1-yl)phenyl]methylamino]pyrrolidine-1-carboxylate (PubChem CID 97055585) has the molecular formula C19H30N4O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (3S)-3-[[2-(4-ethylpiperazin-1-yl)phenyl]methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[[2-(4-ethylpiperazin-1-yl)phenyl]methylamino]pyrrolidine-1-carboxylate
PubChem CID97055585
Molecular FormulaC19H30N4O2
Molecular Weight346.47 g/mol
Exact Mass346.24
IUPAC Namemethyl (3S)-3-[[2-(4-ethylpiperazin-1-yl)phenyl]methylamino]pyrrolidine-1-carboxylate
SMILESCCN1CCN(c2ccccc2CN[C@H]2CCN(C(=O)OC)C2)CC1
InChIInChI=1S/C19H30N4O2/c1-3-21-10-12-22(13-11-21)18-7-5-4-6-16(18)14-20-17-8-9-23(15-17)19(24)25-2/h4-7,17,20H,3,8-15H2,1-2H3/t17-/m0/s1
InChIKeyJXYCRSDKLRVIQT-KRWDZBQOSA-N
XLogP1.76
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
N-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63060169
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate
CID 129194777
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)acetamide
CID 17482833
ethane;methyl (3S)-3-(ethylamino)pyrrolidine-1-carboxylate;molecular hydrogen
CID 177317699
tert-butyl 3-(2,3-dihydro-1H-indol-7-ylmethylamino)pyrrolidine-1-carboxylate
CID 107239400
N-[2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenyl]acetamide
CID 66419821
N-[[2-(3,4-dimethoxypyrrolidin-1-yl)phenyl]methyl]cyclopropanamine
CID 103535965
methyl 4-[[2-(2-fluorophenyl)acetyl]amino]piperidine-1-carboxylate
CID 110821770
N-[[2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]cyclopropanamine
CID 63972921
2-[2-[(1-ethylpiperidin-4-yl)amino]phenyl]-N-methylacetamide
CID 43692190

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[2-(4-ethylpiperazin-1-yl)phenyl]methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[[2-(4-ethylpiperazin-1-yl)phenyl]methylamino]pyrrolidine-1-carboxylate (CID 97055585) is methyl (3S)-3-[[2-(4-ethylpiperazin-1-yl)phenyl]methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[[2-(4-ethylpiperazin-1-yl)phenyl]methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[[2-(4-ethylpiperazin-1-yl)phenyl]methylamino]pyrrolidine-1-carboxylate is CCN1CCN(c2ccccc2CN[C@H]2CCN(C(=O)OC)C2)CC1.
What is the InChIKey of methyl (3S)-3-[[2-(4-ethylpiperazin-1-yl)phenyl]methylamino]pyrrolidine-1-carboxylate?
The InChIKey is JXYCRSDKLRVIQT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-3-21-10-12-22(13-11-21)18-7-5-4-6-16(18)14-20-17-8-9-23(15-17)19(24)25-2/h4-7,17,20H,3,8-15H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl (3S)-3-[[2-(4-ethylpiperazin-1-yl)phenyl]methylamino]pyrrolidine-1-carboxylate?
methyl (3S)-3-[[2-(4-ethylpiperazin-1-yl)phenyl]methylamino]pyrrolidine-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[2-(4-ethylpiperazin-1-yl)phenyl]methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97055585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).