(4-ethylpiperazin-1-yl) N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate

C23H37N5O2 — CID 67136314

IUPAC(4-ethylpiperazin-1-yl) N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate
SMILESCCN1CCN(OC(=O)Nc2ccc(N3CC[C@@H](N4CCC[C@@H]4C)C3)cc2C)CC1
InChIInChI=1S/C23H37N5O2/c1-4-25-12-14-27(15-13-25)30-23(29)24-22-8-7-20(16-18(22)2)26-11-9-21(17-26)28-10-5-6-19(28)3/h7-8,16,19,21H,4-6,9-15,17H2,1-3H3,(H,24,29)/t19-,21+/m0/s1
InChIKeyKBBOCNCRCWPDLZ-PZJWPPBQSA-N
MW415.58 g/mol
LogP3.16
Rot. Bonds5

About (4-ethylpiperazin-1-yl) N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate

(4-ethylpiperazin-1-yl) N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate (PubChem CID 67136314) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl) N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl) N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate
PubChem CID67136314
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC Name(4-ethylpiperazin-1-yl) N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate
SMILESCCN1CCN(OC(=O)Nc2ccc(N3CC[C@@H](N4CCC[C@@H]4C)C3)cc2C)CC1
InChIInChI=1S/C23H37N5O2/c1-4-25-12-14-27(15-13-25)30-23(29)24-22-8-7-20(16-18(22)2)26-11-9-21(17-26)28-10-5-6-19(28)3/h7-8,16,19,21H,4-6,9-15,17H2,1-3H3,(H,24,29)/t19-,21+/m0/s1
InChIKeyKBBOCNCRCWPDLZ-PZJWPPBQSA-N
XLogP3.16
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid
CID 67403733
(5-methyl-1H-pyrazol-3-yl) N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate
CID 67405091
N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]cyclopentanecarboxamide
CID 25264794
2-cyclopentyl-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]acetamide
CID 25265380
N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]cyclohexanecarboxamide
CID 72547214
4-(hydroxymethyl)-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
CID 71624404
4-chloro-N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]benzamide
CID 59401881
2,2,3,3-tetramethyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 66625137
2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline
CID 59401888
N-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
CID 157117521
5-methyl-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 66625083
2,4-dimethyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
CID 59401862

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl) N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate?
The IUPAC name of (4-ethylpiperazin-1-yl) N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate (CID 67136314) is (4-ethylpiperazin-1-yl) N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate.
What is the SMILES notation for (4-ethylpiperazin-1-yl) N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate?
The canonical SMILES for (4-ethylpiperazin-1-yl) N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate is CCN1CCN(OC(=O)Nc2ccc(N3CC[C@@H](N4CCC[C@@H]4C)C3)cc2C)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl) N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate?
The InChIKey is KBBOCNCRCWPDLZ-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H37N5O2/c1-4-25-12-14-27(15-13-25)30-23(29)24-22-8-7-20(16-18(22)2)26-11-9-21(17-26)28-10-5-6-19(28)3/h7-8,16,19,21H,4-6,9-15,17H2,1-3H3,(H,24,29)/t19-,21+/m0/s1.
What are the key properties of (4-ethylpiperazin-1-yl) N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate?
(4-ethylpiperazin-1-yl) N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate has a molecular weight of 415.58 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl) N-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 67136314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).