N-(3-chloropropyl)-2-[[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide

C25H34ClN3O3 — CID 70202118

IUPACN-(3-chloropropyl)-2-[[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide
SMILESCOCO[C@H]1CCN(C[C@H](c2ccccc2)N(C)c2ccccc2C(=O)NCCCCl)C1
InChIInChI=1S/C25H34ClN3O3/c1-28(23-12-7-6-11-22(23)25(30)27-15-8-14-26)24(20-9-4-3-5-10-20)18-29-16-13-21(17-29)32-19-31-2/h3-7,9-12,21,24H,8,13-19H2,1-2H3,(H,27,30)/t21-,24+/m0/s1
InChIKeyKELLJYYKEBBWMX-XUZZJYLKSA-N
MW460.02 g/mol
LogP3.92
Rot. Bonds12

About N-(3-chloropropyl)-2-[[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide

N-(3-chloropropyl)-2-[[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide (PubChem CID 70202118) has the molecular formula C25H34ClN3O3 and a molecular weight of 460.02 g/mol. Its IUPAC name is N-(3-chloropropyl)-2-[[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-2-[[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide
PubChem CID70202118
Molecular FormulaC25H34ClN3O3
Molecular Weight460.02 g/mol
Exact Mass459.23
IUPAC NameN-(3-chloropropyl)-2-[[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide
SMILESCOCO[C@H]1CCN(C[C@H](c2ccccc2)N(C)c2ccccc2C(=O)NCCCCl)C1
InChIInChI=1S/C25H34ClN3O3/c1-28(23-12-7-6-11-22(23)25(30)27-15-8-14-26)24(20-9-4-3-5-10-20)18-29-16-13-21(17-29)32-19-31-2/h3-7,9-12,21,24H,8,13-19H2,1-2H3,(H,27,30)/t21-,24+/m0/s1
InChIKeyKELLJYYKEBBWMX-XUZZJYLKSA-N
XLogP3.92
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.02
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-[[2-[3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-propylpyridine-3-carboxamide
CID 18359001
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide
CID 139788085
4-[[(2S)-3-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylpropyl]amino]benzoic acid
CID 70251699
2-chloro-4-[methyl-[(1S)-2-[(3S)-3-(oxan-2-yloxy)pyrrolidin-1-yl]-1-phenylethyl]amino]-N-propylbenzamide
CID 20640585
N-butyl-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]benzamide
CID 57211752
3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide
CID 22992920
2-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride
CID 162306507
(2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium
CID 160869676
4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(3,3,3-trifluoropropyl)benzamide
CID 20640569
(2S)-2-[3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylethanol
CID 70213371
benzyl N-[(1S)-2-[(3S)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-1-phenylethyl]carbamate
CID 134170320
(2S)-3-hydroxy-1-[4-(methoxymethoxy)piperidin-1-yl]-2-phenylpropan-1-one
CID 70065546

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-2-[[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide?
The IUPAC name of N-(3-chloropropyl)-2-[[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide (CID 70202118) is N-(3-chloropropyl)-2-[[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide.
What is the SMILES notation for N-(3-chloropropyl)-2-[[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide?
The canonical SMILES for N-(3-chloropropyl)-2-[[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide is COCO[C@H]1CCN(C[C@H](c2ccccc2)N(C)c2ccccc2C(=O)NCCCCl)C1.
What is the InChIKey of N-(3-chloropropyl)-2-[[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide?
The InChIKey is KELLJYYKEBBWMX-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H34ClN3O3/c1-28(23-12-7-6-11-22(23)25(30)27-15-8-14-26)24(20-9-4-3-5-10-20)18-29-16-13-21(17-29)32-19-31-2/h3-7,9-12,21,24H,8,13-19H2,1-2H3,(H,27,30)/t21-,24+/m0/s1.
What are the key properties of N-(3-chloropropyl)-2-[[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide?
N-(3-chloropropyl)-2-[[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide has a molecular weight of 460.02 g/mol, XLogP of 3.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-2-[[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide is sourced from PubChem (CID 70202118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).