(4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one

C18H27ClN2O3 — CID 99950516

IUPAC(4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one
SMILESCCCOc1c(CN(C)C[C@@H]2CC(=O)N(C)C2)cc(Cl)cc1OC
InChIInChI=1S/C18H27ClN2O3/c1-5-6-24-18-14(8-15(19)9-16(18)23-4)12-20(2)10-13-7-17(22)21(3)11-13/h8-9,13H,5-7,10-12H2,1-4H3/t13-/m0/s1
InChIKeyKNKVNTBKZYJHDJ-ZDUSSCGKSA-N
MW354.88 g/mol
LogP3.05
Rot. Bonds8

About (4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one

(4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one (PubChem CID 99950516) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is (4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one
PubChem CID99950516
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name(4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one
SMILESCCCOc1c(CN(C)C[C@@H]2CC(=O)N(C)C2)cc(Cl)cc1OC
InChIInChI=1S/C18H27ClN2O3/c1-5-6-24-18-14(8-15(19)9-16(18)23-4)12-20(2)10-13-7-17(22)21(3)11-13/h8-9,13H,5-7,10-12H2,1-4H3/t13-/m0/s1
InChIKeyKNKVNTBKZYJHDJ-ZDUSSCGKSA-N
XLogP3.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[methyl-[[(3S)-1-methyl-5-oxopyrrolidin-3-yl]methyl]amino]methyl]phenoxy]acetic acid
CID 99939361
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CID 46993373
(3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342357
[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol
CID 70785122
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CID 119061351
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CID 104666968
N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]prop-2-yn-1-amine
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CID 157017128
5-chloro-3-methoxy-2-propoxybenzenethiol
CID 91874262
4-chloro-2-methoxy-6-[[methyl(oxan-4-ylmethyl)amino]methyl]phenol
CID 104645244
(5-chloro-3-methoxy-2-pentoxyphenyl)methanol
CID 113438830
(2R)-2-[4-chloro-2-methoxy-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]propanoic acid
CID 99950357

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one (CID 99950516) is (4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one is CCCOc1c(CN(C)C[C@@H]2CC(=O)N(C)C2)cc(Cl)cc1OC.
What is the InChIKey of (4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one?
The InChIKey is KNKVNTBKZYJHDJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-5-6-24-18-14(8-15(19)9-16(18)23-4)12-20(2)10-13-7-17(22)21(3)11-13/h8-9,13H,5-7,10-12H2,1-4H3/t13-/m0/s1.
What are the key properties of (4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one?
(4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one has a molecular weight of 354.88 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 99950516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).