3,4-dichloro-N-[2-[3-[[(3S)-3-methoxyoxan-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]benzamide

C19H25Cl2N3O4 — CID 59764956

IUPAC3,4-dichloro-N-[2-[3-[[(3S)-3-methoxyoxan-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]benzamide
SMILESCO[C@@H]1COCCC1NC1CCN(C(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C19H25Cl2N3O4/c1-27-17-11-28-7-5-16(17)23-13-4-6-24(10-13)18(25)9-22-19(26)12-2-3-14(20)15(21)8-12/h2-3,8,13,16-17,23H,4-7,9-11H2,1H3,(H,22,26)/t13?,16?,17-/m1/s1
InChIKeyIJMSQUPNJMZLPS-QWFMPGPPSA-N
MW430.33 g/mol
LogP1.72
Rot. Bonds6

About 3,4-dichloro-N-[2-[3-[[(3S)-3-methoxyoxan-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]benzamide

3,4-dichloro-N-[2-[3-[[(3S)-3-methoxyoxan-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]benzamide (PubChem CID 59764956) has the molecular formula C19H25Cl2N3O4 and a molecular weight of 430.33 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[3-[[(3S)-3-methoxyoxan-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[3-[[(3S)-3-methoxyoxan-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]benzamide
PubChem CID59764956
Molecular FormulaC19H25Cl2N3O4
Molecular Weight430.33 g/mol
Exact Mass429.12
IUPAC Name3,4-dichloro-N-[2-[3-[[(3S)-3-methoxyoxan-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]benzamide
SMILESCO[C@@H]1COCCC1NC1CCN(C(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C19H25Cl2N3O4/c1-27-17-11-28-7-5-16(17)23-13-4-6-24(10-13)18(25)9-22-19(26)12-2-3-14(20)15(21)8-12/h2-3,8,13,16-17,23H,4-7,9-11H2,1H3,(H,22,26)/t13?,16?,17-/m1/s1
InChIKeyIJMSQUPNJMZLPS-QWFMPGPPSA-N
XLogP1.72
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dichloro-N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]benzamide
CID 119622615
N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
CID 119373866
N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dichlorobenzamide;hydrochloride
CID 119484282
N-[2-[3-(4-acetylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dichlorobenzamide
CID 59764623
2-(3,4-dichloroanilino)-1-[(3R)-3-(oxan-4-ylamino)pyrrolidin-1-yl]ethanone
CID 59764811
3,4-dichloro-N-[2-[3-(3,5-dimethylpiperidin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 59764910
[5-(3,4-dichloroanilino)-4-methyl-3-pyridinyl]-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
CID 54755781
[6-[(3,4-dichlorophenyl)methoxy]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
CID 123541859
1-[1-[2-[(3,4-dichlorobenzoyl)amino]acetyl]pyrrolidin-3-yl]piperidine-4-carboxamide
CID 59764780
3,4-dichloro-N-[2-[(3R)-3-[4-(2-hydroxyphenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 69228795
3,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736364
3,4-dichloro-N-[2-[3-[4-(4-cyanophenyl)piperidin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 59764905

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[3-[[(3S)-3-methoxyoxan-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[3-[[(3S)-3-methoxyoxan-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]benzamide (CID 59764956) is 3,4-dichloro-N-[2-[3-[[(3S)-3-methoxyoxan-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[3-[[(3S)-3-methoxyoxan-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[3-[[(3S)-3-methoxyoxan-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]benzamide is CO[C@@H]1COCCC1NC1CCN(C(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 3,4-dichloro-N-[2-[3-[[(3S)-3-methoxyoxan-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is IJMSQUPNJMZLPS-QWFMPGPPSA-N. The full InChI is InChI=1S/C19H25Cl2N3O4/c1-27-17-11-28-7-5-16(17)23-13-4-6-24(10-13)18(25)9-22-19(26)12-2-3-14(20)15(21)8-12/h2-3,8,13,16-17,23H,4-7,9-11H2,1H3,(H,22,26)/t13?,16?,17-/m1/s1.
What are the key properties of 3,4-dichloro-N-[2-[3-[[(3S)-3-methoxyoxan-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]benzamide?
3,4-dichloro-N-[2-[3-[[(3S)-3-methoxyoxan-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 430.33 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[3-[[(3S)-3-methoxyoxan-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 59764956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).